SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa: 2 curr_seq: _ACAUAAAAAUUAGCCAGGCAU_ curr_seq: _AUGCCUGGCUAAUUUUUAUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAUAAAAAUUAGCCAGGCAU chainId: B, chainSeq: AUGCCUGGCUAAUUUUUAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa: 2 curr_seq: _ACAUAAAAAUUAGCCAGGCAU_ curr_seq: _AUGCCUGGCUAAUUUUUAUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAUAAAAAUUAGCCAGGCAU chainId: B, chainSeq: AUGCCUGGCUAAUUUUUAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa: 2 curr_seq: _ACAUAAAAAUUAGCCAGGCAU_ curr_seq: _AUGCCUGGCUAAUUUUUAUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAUAAAAAUUAGCCAGGCAU chainId: B, chainSeq: AUGCCUGGCUAAUUUUUAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa: 2 curr_seq: _ACAUAAAAAUUAGCCAGGCAU_ curr_seq: _AUGCCUGGCUAAUUUUUAUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAUAAAAAUUAGCCAGGCAU chainId: B, chainSeq: AUGCCUGGCUAAUUUUUAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa: 2 curr_seq: _ACAUAAAAAUUAGCCAGGCAU_ curr_seq: _AUGCCUGGCUAAUUUUUAUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAUAAAAAUUAGCCAGGCAU chainId: B, chainSeq: AUGCCUGGCUAAUUUUUAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa: 2 curr_seq: _ACAUAAAAAUUAGCCAGGCAU_ curr_seq: _AUGCCUGGCUAAUUUUUAUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAUAAAAAUUAGCCAGGCAU chainId: B, chainSeq: AUGCCUGGCUAAUUUUUAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa: 2 curr_seq: _ACAUAAAAAUUAGCCAGGCAU_ curr_seq: _AUGCCUGGCUAAUUUUUAUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAUAAAAAUUAGCCAGGCAU chainId: B, chainSeq: AUGCCUGGCUAAUUUUUAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa: 2 curr_seq: _ACAUAAAAAUUAGCCAGGCAU_ curr_seq: _AUGCCUGGCUAAUUUUUAUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAUAAAAAUUAGCCAGGCAU chainId: B, chainSeq: AUGCCUGGCUAAUUUUUAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa: 2 curr_seq: _ACAUAAAAAUUAGCCAGGCAU_ curr_seq: _AUGCCUGGCUAAUUUUUAUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAUAAAAAUUAGCCAGGCAU chainId: B, chainSeq: AUGCCUGGCUAAUUUUUAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_100-d093d8c9/inputs/seq.fa: 2 curr_seq: _ACAUAAAAAUUAGCCAGGCAU_ curr_seq: _AUGCCUGGCUAAUUUUUAUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAUAAAAAUUAGCCAGGCAU chainId: B, chainSeq: AUGCCUGGCUAAUUUUUAUGU 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: 648.627554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.627554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432959 (E_RNA) where: Base-Base interactions energy: -5.410 where: short stacking energy: -5.410 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: 755.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.627554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.627554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432959 (E_RNA) where: Base-Base interactions energy: -5.410 where: short stacking energy: -5.410 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: 755.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.627554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.627554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432959 (E_RNA) where: Base-Base interactions energy: -5.410 where: short stacking energy: -5.410 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: 755.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.627554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.627554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432959 (E_RNA) where: Base-Base interactions energy: -5.410 where: short stacking energy: -5.410 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: 755.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.627554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.627554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432959 (E_RNA) where: Base-Base interactions energy: -5.410 where: short stacking energy: -5.410 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: 755.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.627554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.627554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432959 (E_RNA) where: Base-Base interactions energy: -5.410 where: short stacking energy: -5.410 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: 755.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.627554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.627554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432959 (E_RNA) where: Base-Base interactions energy: -5.410 where: short stacking energy: -5.410 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: 755.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.627554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.627554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432959 (E_RNA) where: Base-Base interactions energy: -5.410 where: short stacking energy: -5.410 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: 755.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.627554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.627554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432959 (E_RNA) where: Base-Base interactions energy: -5.410 where: short stacking energy: -5.410 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: 755.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.627554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.627554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432959 (E_RNA) where: Base-Base interactions energy: -5.410 where: short stacking energy: -5.410 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: 755.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -355.494931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.494931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.336857 (E_RNA) where: Base-Base interactions energy: -260.117 where: short stacking energy: -90.602 Base-Backbone interact. energy: -0.613 local terms energy: -111.420804 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 14.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -362.438991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.438991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.330554 (E_RNA) where: Base-Base interactions energy: -256.912 where: short stacking energy: -91.948 Base-Backbone interact. energy: -0.520 local terms energy: -113.632308 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -330.096219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.096219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.799611 (E_RNA) where: Base-Base interactions energy: -220.182 where: short stacking energy: -74.167 Base-Backbone interact. energy: -0.260 local terms energy: -120.357300 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 10.703 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -370.145012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.145012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.609897 (E_RNA) where: Base-Base interactions energy: -270.167 where: short stacking energy: -91.754 Base-Backbone interact. energy: -0.052 local terms energy: -112.602971 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -316.353665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.353665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.327887 (E_RNA) where: Base-Base interactions energy: -237.529 where: short stacking energy: -83.844 Base-Backbone interact. energy: -0.565 local terms energy: -90.675595 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -0.899 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 11.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -259.057085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.057085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.757876 (E_RNA) where: Base-Base interactions energy: -182.053 where: short stacking energy: -60.152 Base-Backbone interact. energy: -0.080 local terms energy: -94.811971 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 14.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -281.401479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.401479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.402981 (E_RNA) where: Base-Base interactions energy: -215.446 where: short stacking energy: -85.206 Base-Backbone interact. energy: -0.433 local terms energy: -84.559243 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 18.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -331.212327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.212327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.463588 (E_RNA) where: Base-Base interactions energy: -238.453 where: short stacking energy: -85.231 Base-Backbone interact. energy: -0.070 local terms energy: -104.940471 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 12.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -227.767443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.767443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.421268 (E_RNA) where: Base-Base interactions energy: -146.665 where: short stacking energy: -45.111 Base-Backbone interact. energy: -0.154 local terms energy: -93.780493 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 11.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -259.659112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.659112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.042538 (E_RNA) where: Base-Base interactions energy: -188.848 where: short stacking energy: -64.689 Base-Backbone interact. energy: -0.414 local terms energy: -82.864099 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 12.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -401.480384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.480384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.218027 (E_RNA) where: Base-Base interactions energy: -307.953 where: short stacking energy: -102.060 Base-Backbone interact. energy: -0.330 local terms energy: -100.935291 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -415.834637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.834637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.584199 (E_RNA) where: Base-Base interactions energy: -308.016 where: short stacking energy: -107.037 Base-Backbone interact. energy: -0.502 local terms energy: -111.066244 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -410.216956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.216956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.808548 (E_RNA) where: Base-Base interactions energy: -303.114 where: short stacking energy: -101.744 Base-Backbone interact. energy: -1.148 local terms energy: -111.546898 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -393.236973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.236973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.200271 (E_RNA) where: Base-Base interactions energy: -284.135 where: short stacking energy: -103.875 Base-Backbone interact. energy: 1.682 local terms energy: -115.329634 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -384.209264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.209264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.591178 (E_RNA) where: Base-Base interactions energy: -275.412 where: short stacking energy: -99.347 Base-Backbone interact. energy: -0.314 local terms energy: -122.801703 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 13.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -311.513935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.513935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.586166 (E_RNA) where: Base-Base interactions energy: -235.715 where: short stacking energy: -80.692 Base-Backbone interact. energy: -0.463 local terms energy: -91.656335 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 16.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -360.924047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.924047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.581034 (E_RNA) where: Base-Base interactions energy: -258.135 where: short stacking energy: -81.099 Base-Backbone interact. energy: -0.241 local terms energy: -105.204698 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -25.979 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -389.538893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.538893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.451735 (E_RNA) where: Base-Base interactions energy: -287.256 where: short stacking energy: -91.499 Base-Backbone interact. energy: -0.276 local terms energy: -110.186908 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -267.851000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.851000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.795589 (E_RNA) where: Base-Base interactions energy: -203.528 where: short stacking energy: -82.127 Base-Backbone interact. energy: -0.179 local terms energy: -81.089171 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 16.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -279.856777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.856777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.090591 (E_RNA) where: Base-Base interactions energy: -206.466 where: short stacking energy: -66.028 Base-Backbone interact. energy: 0.158 local terms energy: -86.783240 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 13.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -435.469289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.469289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.935769 (E_RNA) where: Base-Base interactions energy: -312.770 where: short stacking energy: -111.906 Base-Backbone interact. energy: -0.103 local terms energy: -126.063080 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -403.022839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.022839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.041397 (E_RNA) where: Base-Base interactions energy: -304.300 where: short stacking energy: -95.831 Base-Backbone interact. energy: -1.301 local terms energy: -101.440704 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -442.344741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.344741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.763397 (E_RNA) where: Base-Base interactions energy: -308.375 where: short stacking energy: -112.953 Base-Backbone interact. energy: 1.726 local terms energy: -143.113855 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -31.955 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -433.513152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.513152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.547769 (E_RNA) where: Base-Base interactions energy: -325.893 where: short stacking energy: -123.380 Base-Backbone interact. energy: -0.051 local terms energy: -114.395058 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -419.234183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.234183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.043014 (E_RNA) where: Base-Base interactions energy: -309.614 where: short stacking energy: -106.953 Base-Backbone interact. energy: -0.047 local terms energy: -114.378758 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -324.573894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.573894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.833770 (E_RNA) where: Base-Base interactions energy: -255.255 where: short stacking energy: -90.660 Base-Backbone interact. energy: -0.882 local terms energy: -86.738360 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 18.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -403.051353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.051353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.466853 (E_RNA) where: Base-Base interactions energy: -292.337 where: short stacking energy: -96.619 Base-Backbone interact. energy: -0.091 local terms energy: -114.039696 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -398.023558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.023558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.919485 (E_RNA) where: Base-Base interactions energy: -285.397 where: short stacking energy: -107.752 Base-Backbone interact. energy: -0.566 local terms energy: -123.956214 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -340.429182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.429182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.761468 (E_RNA) where: Base-Base interactions energy: -266.415 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.219 local terms energy: -87.127104 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -21.464 Dist. restrs. and SS energy: 13.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -349.898113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.898113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.495949 (E_RNA) where: Base-Base interactions energy: -261.333 where: short stacking energy: -83.010 Base-Backbone interact. energy: -0.657 local terms energy: -100.673834 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 11.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -446.556495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.556495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.563449 (E_RNA) where: Base-Base interactions energy: -320.852 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.042 local terms energy: -132.392999 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -480.622517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.622517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.563469 (E_RNA) where: Base-Base interactions energy: -350.603 where: short stacking energy: -128.598 Base-Backbone interact. energy: -0.017 local terms energy: -131.996592 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -408.925593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.925593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.718495 (E_RNA) where: Base-Base interactions energy: -315.828 where: short stacking energy: -107.854 Base-Backbone interact. energy: -0.826 local terms energy: -99.064906 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -16.494 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -415.651649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.651649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.910706 (E_RNA) where: Base-Base interactions energy: -302.323 where: short stacking energy: -96.100 Base-Backbone interact. energy: -0.133 local terms energy: -117.454781 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -461.937363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.937363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.011945 (E_RNA) where: Base-Base interactions energy: -349.752 where: short stacking energy: -126.373 Base-Backbone interact. energy: -0.756 local terms energy: -119.503987 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -425.728412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.728412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.770446 (E_RNA) where: Base-Base interactions energy: -301.489 where: short stacking energy: -108.918 Base-Backbone interact. energy: -0.033 local terms energy: -127.248036 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -33.519 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -333.330131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.330131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.921876 (E_RNA) where: Base-Base interactions energy: -246.858 where: short stacking energy: -92.032 Base-Backbone interact. energy: -0.426 local terms energy: -101.604810 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 14.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -413.800530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.800530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.743501 (E_RNA) where: Base-Base interactions energy: -315.582 where: short stacking energy: -111.549 Base-Backbone interact. energy: -0.411 local terms energy: -105.891583 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -379.878061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.878061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.211702 (E_RNA) where: Base-Base interactions energy: -279.371 where: short stacking energy: -95.118 Base-Backbone interact. energy: -0.421 local terms energy: -105.419811 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -385.430627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.430627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.119231 (E_RNA) where: Base-Base interactions energy: -278.417 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.268 local terms energy: -119.507805 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 12.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -482.810091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.810091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.586828 (E_RNA) where: Base-Base interactions energy: -355.963 where: short stacking energy: -131.956 Base-Backbone interact. energy: -0.010 local terms energy: -129.614118 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -443.133482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.133482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.316153 (E_RNA) where: Base-Base interactions energy: -315.297 where: short stacking energy: -117.915 Base-Backbone interact. energy: -0.183 local terms energy: -136.680369 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -417.645550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.645550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.520896 (E_RNA) where: Base-Base interactions energy: -298.754 where: short stacking energy: -107.081 Base-Backbone interact. energy: -0.107 local terms energy: -124.659334 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -24.594 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -421.728711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.728711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.605359 (E_RNA) where: Base-Base interactions energy: -313.527 where: short stacking energy: -93.832 Base-Backbone interact. energy: -0.162 local terms energy: -109.917054 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -472.298602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.298602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.090669 (E_RNA) where: Base-Base interactions energy: -361.464 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.121 local terms energy: -116.870137 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -430.240742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.240742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.822636 (E_RNA) where: Base-Base interactions energy: -309.583 where: short stacking energy: -111.275 Base-Backbone interact. energy: 0.572 local terms energy: -123.812480 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -428.465617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.465617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.090628 (E_RNA) where: Base-Base interactions energy: -304.068 where: short stacking energy: -104.146 Base-Backbone interact. energy: -0.930 local terms energy: -131.092583 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -325.821765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.821765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.279985 (E_RNA) where: Base-Base interactions energy: -245.399 where: short stacking energy: -83.075 Base-Backbone interact. energy: -1.502 local terms energy: -92.545418 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 13.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -426.202004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.202004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.205942 (E_RNA) where: Base-Base interactions energy: -310.586 where: short stacking energy: -108.792 Base-Backbone interact. energy: -0.285 local terms energy: -123.334942 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -33.788 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -375.798904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.798904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.251242 (E_RNA) where: Base-Base interactions energy: -277.050 where: short stacking energy: -91.502 Base-Backbone interact. energy: -0.479 local terms energy: -111.721495 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -475.581973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.581973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.273152 (E_RNA) where: Base-Base interactions energy: -350.790 where: short stacking energy: -131.191 Base-Backbone interact. energy: 0.950 local terms energy: -130.344444 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -443.281319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.281319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.723501 (E_RNA) where: Base-Base interactions energy: -310.873 where: short stacking energy: -110.876 Base-Backbone interact. energy: -0.808 local terms energy: -137.042357 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -452.154895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.154895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.675322 (E_RNA) where: Base-Base interactions energy: -330.734 where: short stacking energy: -107.763 Base-Backbone interact. energy: -0.515 local terms energy: -126.643519 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -470.222447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.222447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.544204 (E_RNA) where: Base-Base interactions energy: -344.575 where: short stacking energy: -124.564 Base-Backbone interact. energy: -0.097 local terms energy: -130.871820 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -423.547473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.547473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.763079 (E_RNA) where: Base-Base interactions energy: -320.860 where: short stacking energy: -102.262 Base-Backbone interact. energy: -0.938 local terms energy: -105.964350 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -21.643 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: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -415.384841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.384841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.512748 (E_RNA) where: Base-Base interactions energy: -302.341 where: short stacking energy: -107.170 Base-Backbone interact. energy: -0.584 local terms energy: -120.587813 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 8.128 (S_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: -424.703330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.703330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.564717 (E_RNA) where: Base-Base interactions energy: -315.060 where: short stacking energy: -112.713 Base-Backbone interact. energy: -0.116 local terms energy: -113.388673 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -460.923772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.923772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.918545 (E_RNA) where: Base-Base interactions energy: -347.131 where: short stacking energy: -119.983 Base-Backbone interact. energy: -1.117 local terms energy: -116.669793 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -386.273041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.273041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.594959 (E_RNA) where: Base-Base interactions energy: -289.009 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.532 local terms energy: -108.982662 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -390.022637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.022637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.066158 (E_RNA) where: Base-Base interactions energy: -294.369 where: short stacking energy: -97.154 Base-Backbone interact. energy: -1.924 local terms energy: -104.773385 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 11.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -483.042708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.042708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.582587 (E_RNA) where: Base-Base interactions energy: -351.672 where: short stacking energy: -133.359 Base-Backbone interact. energy: -0.611 local terms energy: -135.299093 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -33.190 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -443.131693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.131693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.121794 (E_RNA) where: Base-Base interactions energy: -312.459 where: short stacking energy: -104.906 Base-Backbone interact. energy: -0.103 local terms energy: -133.559847 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -516.191963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.191963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.001523 (E_RNA) where: Base-Base interactions energy: -387.096 where: short stacking energy: -133.806 Base-Backbone interact. energy: -0.324 local terms energy: -130.768914 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -478.252465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.252465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.455833 (E_RNA) where: Base-Base interactions energy: -355.103 where: short stacking energy: -114.963 Base-Backbone interact. energy: -0.037 local terms energy: -127.634905 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -445.373827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.373827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.939391 (E_RNA) where: Base-Base interactions energy: -325.944 where: short stacking energy: -109.917 Base-Backbone interact. energy: -0.149 local terms energy: -126.846009 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 7.566 (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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -410.452911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.452911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.362003 (E_RNA) where: Base-Base interactions energy: -307.200 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.213 local terms energy: -106.949354 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -460.488880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.488880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.718638 (E_RNA) where: Base-Base interactions energy: -334.655 where: short stacking energy: -124.210 Base-Backbone interact. energy: -0.298 local terms energy: -128.765823 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -39.249 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: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -408.157956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.157956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.107412 (E_RNA) where: Base-Base interactions energy: -300.096 where: short stacking energy: -121.667 Base-Backbone interact. energy: 0.085 local terms energy: -116.096732 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -445.534444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.534444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.348625 (E_RNA) where: Base-Base interactions energy: -340.603 where: short stacking energy: -110.637 Base-Backbone interact. energy: -0.164 local terms energy: -113.581845 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 8.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -500.906461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.906461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.343379 (E_RNA) where: Base-Base interactions energy: -369.053 where: short stacking energy: -132.521 Base-Backbone interact. energy: -0.228 local terms energy: -132.062933 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -42.405 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: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -492.638066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.638066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.959364 (E_RNA) where: Base-Base interactions energy: -361.012 where: short stacking energy: -126.353 Base-Backbone interact. energy: -0.100 local terms energy: -132.846994 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -523.797147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.797147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.281383 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -131.145 Base-Backbone interact. energy: -0.041 local terms energy: -144.578346 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -461.437173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.437173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.945512 (E_RNA) where: Base-Base interactions energy: -334.743 where: short stacking energy: -109.367 Base-Backbone interact. energy: 1.209 local terms energy: -130.411536 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -479.708117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.708117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.548976 (E_RNA) where: Base-Base interactions energy: -356.319 where: short stacking energy: -124.665 Base-Backbone interact. energy: -0.073 local terms energy: -127.190636 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -455.278326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.278326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.570657 (E_RNA) where: Base-Base interactions energy: -331.512 where: short stacking energy: -102.448 Base-Backbone interact. energy: 1.343 local terms energy: -129.401454 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -479.371531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.371531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.923459 (E_RNA) where: Base-Base interactions energy: -341.686 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.120 local terms energy: -143.117060 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -425.705210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.705210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.558388 (E_RNA) where: Base-Base interactions energy: -321.420 where: short stacking energy: -109.499 Base-Backbone interact. energy: 1.311 local terms energy: -111.448860 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -440.398975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.398975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.139500 (E_RNA) where: Base-Base interactions energy: -332.756 where: short stacking energy: -109.875 Base-Backbone interact. energy: 1.430 local terms energy: -121.813506 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 12.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -411.890968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.890968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.077956 (E_RNA) where: Base-Base interactions energy: -310.196 where: short stacking energy: -110.814 Base-Backbone interact. energy: 6.027 local terms energy: -109.908737 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -29.323 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -506.011885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.011885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.213908 (E_RNA) where: Base-Base interactions energy: -373.072 where: short stacking energy: -133.235 Base-Backbone interact. energy: 0.941 local terms energy: -134.083635 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -46.995 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: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -525.764494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.764494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.665724 (E_RNA) where: Base-Base interactions energy: -390.200 where: short stacking energy: -132.218 Base-Backbone interact. energy: -0.167 local terms energy: -137.299254 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -37.525 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: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -483.707487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.707487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.374974 (E_RNA) where: Base-Base interactions energy: -353.293 where: short stacking energy: -134.670 Base-Backbone interact. energy: -0.957 local terms energy: -133.124776 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -487.186632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.186632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.735564 (E_RNA) where: Base-Base interactions energy: -373.252 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.057 local terms energy: -117.426764 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -27.314 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -437.521909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.521909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.428050 (E_RNA) where: Base-Base interactions energy: -324.202 where: short stacking energy: -118.687 Base-Backbone interact. energy: -0.169 local terms energy: -117.057057 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 3.906 (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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -531.052187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.052187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.072171 (E_RNA) where: Base-Base interactions energy: -381.392 where: short stacking energy: -135.484 Base-Backbone interact. energy: 0.549 local terms energy: -151.229219 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -441.063346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.063346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.772888 (E_RNA) where: Base-Base interactions energy: -320.468 where: short stacking energy: -112.073 Base-Backbone interact. energy: -0.049 local terms energy: -126.256270 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -459.095020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.095020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.647215 (E_RNA) where: Base-Base interactions energy: -338.329 where: short stacking energy: -113.920 Base-Backbone interact. energy: -0.068 local terms energy: -124.249990 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -402.593436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.593436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.832997 (E_RNA) where: Base-Base interactions energy: -304.563 where: short stacking energy: -96.762 Base-Backbone interact. energy: -0.632 local terms energy: -100.637583 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -508.357957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.357957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.758759 (E_RNA) where: Base-Base interactions energy: -383.231 where: short stacking energy: -136.684 Base-Backbone interact. energy: -0.021 local terms energy: -130.219709 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -388.822676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.822676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.006850 (E_RNA) where: Base-Base interactions energy: -283.092 where: short stacking energy: -103.091 Base-Backbone interact. energy: 1.193 local terms energy: -110.107681 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -531.652088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.652088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.383116 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -133.295 Base-Backbone interact. energy: -0.253 local terms energy: -148.056406 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -490.072583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.072583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.554136 (E_RNA) where: Base-Base interactions energy: -356.157 where: short stacking energy: -135.943 Base-Backbone interact. energy: -0.613 local terms energy: -137.784557 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 4.482 (S_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: -493.864033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.864033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.123396 (E_RNA) where: Base-Base interactions energy: -365.372 where: short stacking energy: -115.820 Base-Backbone interact. energy: 0.038 local terms energy: -132.790081 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -525.539690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.539690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.614327 (E_RNA) where: Base-Base interactions energy: -375.170 where: short stacking energy: -136.544 Base-Backbone interact. energy: -0.121 local terms energy: -152.323485 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -427.774559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.774559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.391964 (E_RNA) where: Base-Base interactions energy: -323.666 where: short stacking energy: -113.063 Base-Backbone interact. energy: -1.267 local terms energy: -110.458681 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -9.518 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -458.703322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.703322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.764060 (E_RNA) where: Base-Base interactions energy: -331.259 where: short stacking energy: -109.832 Base-Backbone interact. energy: -0.404 local terms energy: -133.100978 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -444.863655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.863655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.771179 (E_RNA) where: Base-Base interactions energy: -326.300 where: short stacking energy: -97.329 Base-Backbone interact. energy: -0.033 local terms energy: -124.438086 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -518.607309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.607309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.074408 (E_RNA) where: Base-Base interactions energy: -378.850 where: short stacking energy: -140.003 Base-Backbone interact. energy: -0.033 local terms energy: -140.427787 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -382.576084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.576084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.477753 (E_RNA) where: Base-Base interactions energy: -285.157 where: short stacking energy: -96.667 Base-Backbone interact. energy: -1.110 local terms energy: -103.210635 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -399.020921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.020921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.041234 (E_RNA) where: Base-Base interactions energy: -282.111 where: short stacking energy: -103.527 Base-Backbone interact. energy: 6.424 local terms energy: -129.353987 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -534.011903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.011903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.644689 (E_RNA) where: Base-Base interactions energy: -398.592 where: short stacking energy: -137.786 Base-Backbone interact. energy: -0.262 local terms energy: -137.847288 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -498.234279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.234279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.851027 (E_RNA) where: Base-Base interactions energy: -356.988 where: short stacking energy: -139.281 Base-Backbone interact. energy: -0.578 local terms energy: -145.284849 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -561.099163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.517352 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.022 local terms energy: -158.216404 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.329 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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -480.302218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.302218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.937515 (E_RNA) where: Base-Base interactions energy: -352.261 where: short stacking energy: -120.966 Base-Backbone interact. energy: -0.763 local terms energy: -132.913390 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -463.745378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.745378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.241965 (E_RNA) where: Base-Base interactions energy: -343.901 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.094 local terms energy: -124.247118 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 4.497 (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: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -420.760559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.760559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.647586 (E_RNA) where: Base-Base interactions energy: -307.464 where: short stacking energy: -114.363 Base-Backbone interact. energy: -0.623 local terms energy: -125.560905 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 12.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -533.493870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.493870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.675858 (E_RNA) where: Base-Base interactions energy: -405.794 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.158 local terms energy: -128.495579 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -439.154798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.154798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.805298 (E_RNA) where: Base-Base interactions energy: -326.589 where: short stacking energy: -112.260 Base-Backbone interact. energy: -0.013 local terms energy: -116.203149 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -403.384588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.384588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.285960 (E_RNA) where: Base-Base interactions energy: -301.782 where: short stacking energy: -103.003 Base-Backbone interact. energy: -0.155 local terms energy: -104.349023 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -351.862190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.862190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.686379 (E_RNA) where: Base-Base interactions energy: -276.732 where: short stacking energy: -101.598 Base-Backbone interact. energy: -1.192 local terms energy: -82.762494 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -0.379 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -532.121239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.121239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.069041 (E_RNA) where: Base-Base interactions energy: -399.698 where: short stacking energy: -141.329 Base-Backbone interact. energy: 0.819 local terms energy: -134.189956 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -585.019143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.347690 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.042 local terms energy: -166.007862 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -497.677957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.677957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.406361 (E_RNA) where: Base-Base interactions energy: -364.217 where: short stacking energy: -136.356 Base-Backbone interact. energy: -0.010 local terms energy: -135.179158 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -468.791237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.791237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.869057 (E_RNA) where: Base-Base interactions energy: -350.701 where: short stacking energy: -119.217 Base-Backbone interact. energy: -1.422 local terms energy: -123.745456 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 7.078 (S_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: 13 Temperature: 1.100000 Total energy: -483.683911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.683911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.268134 (E_RNA) where: Base-Base interactions energy: -362.792 where: short stacking energy: -126.682 Base-Backbone interact. energy: 0.583 local terms energy: -127.059321 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -528.162233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.162233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.930483 (E_RNA) where: Base-Base interactions energy: -396.325 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.489 local terms energy: -132.885414 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -400.438817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.438817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.490815 (E_RNA) where: Base-Base interactions energy: -297.696 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.538 local terms energy: -114.256450 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 12.052 (S_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: 13 Temperature: 1.250000 Total energy: -409.241534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.241534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.668206 (E_RNA) where: Base-Base interactions energy: -313.529 where: short stacking energy: -107.057 Base-Backbone interact. energy: 7.498 local terms energy: -105.637391 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -413.328782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.328782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.171423 (E_RNA) where: Base-Base interactions energy: -304.205 where: short stacking energy: -105.646 Base-Backbone interact. energy: 0.244 local terms energy: -114.210272 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -28.471 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: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -403.499785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.499785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.682024 (E_RNA) where: Base-Base interactions energy: -302.680 where: short stacking energy: -105.379 Base-Backbone interact. energy: -0.718 local terms energy: -105.284810 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -588.846148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425717 (E_RNA) where: Base-Base interactions energy: -427.413 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.041 local terms energy: -161.971571 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -51.382 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: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -530.604226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.604226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.250472 (E_RNA) where: Base-Base interactions energy: -397.002 where: short stacking energy: -136.113 Base-Backbone interact. energy: -0.132 local terms energy: -135.142468 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -489.255700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.255700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.040623 (E_RNA) where: Base-Base interactions energy: -347.132 where: short stacking energy: -129.190 Base-Backbone interact. energy: -0.124 local terms energy: -146.784806 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -466.758933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.758933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.745900 (E_RNA) where: Base-Base interactions energy: -341.898 where: short stacking energy: -115.967 Base-Backbone interact. energy: -0.149 local terms energy: -130.698590 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -525.028224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.028224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.000836 (E_RNA) where: Base-Base interactions energy: -393.442 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.369 local terms energy: -132.189911 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -467.723975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.723975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.584047 (E_RNA) where: Base-Base interactions energy: -354.166 where: short stacking energy: -112.250 Base-Backbone interact. energy: -1.158 local terms energy: -119.260328 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -416.751537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.751537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.362466 (E_RNA) where: Base-Base interactions energy: -314.447 where: short stacking energy: -113.951 Base-Backbone interact. energy: 1.095 local terms energy: -107.009617 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -30.700 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: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -403.755173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.755173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.875223 (E_RNA) where: Base-Base interactions energy: -303.219 where: short stacking energy: -119.240 Base-Backbone interact. energy: -0.229 local terms energy: -118.427427 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 18.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -419.677567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.677567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.022796 (E_RNA) where: Base-Base interactions energy: -302.415 where: short stacking energy: -102.265 Base-Backbone interact. energy: -0.105 local terms energy: -121.502100 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -400.608356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.608356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.454116 (E_RNA) where: Base-Base interactions energy: -296.968 where: short stacking energy: -102.016 Base-Backbone interact. energy: -0.552 local terms energy: -109.934628 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -597.090617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.090617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.330589 (E_RNA) where: Base-Base interactions energy: -429.259 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.001 local terms energy: -168.681916 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -521.934141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.934141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.555648 (E_RNA) where: Base-Base interactions energy: -388.981 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.166 local terms energy: -136.298137 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -486.887810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.887810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.146522 (E_RNA) where: Base-Base interactions energy: -355.208 where: short stacking energy: -132.010 Base-Backbone interact. energy: 0.296 local terms energy: -137.235072 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 5.259 (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: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -537.524995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.524995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.910728 (E_RNA) where: Base-Base interactions energy: -402.855 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.483 local terms energy: -134.572802 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -46.384 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: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -462.739214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.739214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.266068 (E_RNA) where: Base-Base interactions energy: -353.170 where: short stacking energy: -116.721 Base-Backbone interact. energy: 0.564 local terms energy: -112.659528 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -459.600608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.600608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.336834 (E_RNA) where: Base-Base interactions energy: -332.228 where: short stacking energy: -111.411 Base-Backbone interact. energy: 0.440 local terms energy: -135.549242 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 7.736 (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: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -434.805809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.805809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.697835 (E_RNA) where: Base-Base interactions energy: -315.219 where: short stacking energy: -118.904 Base-Backbone interact. energy: -1.179 local terms energy: -122.299693 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -435.283506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.283506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.600592 (E_RNA) where: Base-Base interactions energy: -317.920 where: short stacking energy: -111.896 Base-Backbone interact. energy: 2.709 local terms energy: -128.390254 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -411.978403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.978403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.757347 (E_RNA) where: Base-Base interactions energy: -305.388 where: short stacking energy: -116.407 Base-Backbone interact. energy: -0.525 local terms energy: -116.843545 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 10.779 (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: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -405.043775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.043775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.320329 (E_RNA) where: Base-Base interactions energy: -303.565 where: short stacking energy: -94.949 Base-Backbone interact. energy: -0.876 local terms energy: -105.879521 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -588.346942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.346942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.624193 (E_RNA) where: Base-Base interactions energy: -432.643 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.002 local terms energy: -155.979219 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -518.643317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.643317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.926145 (E_RNA) where: Base-Base interactions energy: -382.063 where: short stacking energy: -136.695 Base-Backbone interact. energy: -0.144 local terms energy: -139.719246 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -562.747664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.044413 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.379 local terms energy: -159.163384 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.568 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: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -486.151130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.151130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.583033 (E_RNA) where: Base-Base interactions energy: -350.484 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.015 local terms energy: -139.084062 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -473.150141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.150141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.188319 (E_RNA) where: Base-Base interactions energy: -354.574 where: short stacking energy: -117.232 Base-Backbone interact. energy: -0.042 local terms energy: -122.571803 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -453.976194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.976194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.225349 (E_RNA) where: Base-Base interactions energy: -335.556 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.331 local terms energy: -123.338164 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -450.613963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.613963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.383890 (E_RNA) where: Base-Base interactions energy: -334.698 where: short stacking energy: -109.597 Base-Backbone interact. energy: 0.178 local terms energy: -120.864217 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -405.859296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.859296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.343515 (E_RNA) where: Base-Base interactions energy: -294.482 where: short stacking energy: -106.971 Base-Backbone interact. energy: 2.783 local terms energy: -117.644657 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -26.851 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: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -385.876838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.876838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.818169 (E_RNA) where: Base-Base interactions energy: -288.064 where: short stacking energy: -95.355 Base-Backbone interact. energy: -0.979 local terms energy: -104.775030 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -403.652144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.652144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.991145 (E_RNA) where: Base-Base interactions energy: -294.529 where: short stacking energy: -104.576 Base-Backbone interact. energy: -0.664 local terms energy: -116.798524 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -594.933764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.933764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.048628 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.001 local terms energy: -166.535861 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -568.494031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591479 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -151.004 Base-Backbone interact. energy: -0.088 local terms energy: -157.404437 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -517.064337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.064337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.391653 (E_RNA) where: Base-Base interactions energy: -381.741 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.230 local terms energy: -138.421169 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -479.215594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.215594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.005034 (E_RNA) where: Base-Base interactions energy: -355.049 where: short stacking energy: -117.657 Base-Backbone interact. energy: -0.055 local terms energy: -127.901243 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 3.789 (S_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: 17 Temperature: 1.100000 Total energy: -461.666458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.666458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.952731 (E_RNA) where: Base-Base interactions energy: -334.832 where: short stacking energy: -128.766 Base-Backbone interact. energy: -0.073 local terms energy: -132.048244 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -36.104 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: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -461.323576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.323576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.555769 (E_RNA) where: Base-Base interactions energy: -358.930 where: short stacking energy: -121.740 Base-Backbone interact. energy: 6.461 local terms energy: -116.086099 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 7.232 (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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -443.301685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.301685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.984296 (E_RNA) where: Base-Base interactions energy: -327.643 where: short stacking energy: -113.549 Base-Backbone interact. energy: -0.616 local terms energy: -119.725258 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -392.377750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.377750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.287869 (E_RNA) where: Base-Base interactions energy: -296.419 where: short stacking energy: -111.292 Base-Backbone interact. energy: 5.614 local terms energy: -115.483189 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 13.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -393.848747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.848747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.863455 (E_RNA) where: Base-Base interactions energy: -279.934 where: short stacking energy: -100.984 Base-Backbone interact. energy: 1.348 local terms energy: -121.277493 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 6.015 (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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -419.243300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.243300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.584296 (E_RNA) where: Base-Base interactions energy: -308.532 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.427 local terms energy: -124.625598 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -31.232 Dist. restrs. and SS energy: 14.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -575.968745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179824 (E_RNA) where: Base-Base interactions energy: -422.372 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.104 local terms energy: -153.748323 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -585.578675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.578675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877192 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.002 local terms energy: -161.842143 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -518.519659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.519659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.621440 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -136.643 Base-Backbone interact. energy: 0.003 local terms energy: -144.169273 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -478.303562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.303562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.597415 (E_RNA) where: Base-Base interactions energy: -357.208 where: short stacking energy: -126.238 Base-Backbone interact. energy: 0.129 local terms energy: -125.518146 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -457.895610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.895610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.418258 (E_RNA) where: Base-Base interactions energy: -338.140 where: short stacking energy: -122.033 Base-Backbone interact. energy: -0.876 local terms energy: -126.402445 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -448.871498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.871498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.624271 (E_RNA) where: Base-Base interactions energy: -330.296 where: short stacking energy: -126.303 Base-Backbone interact. energy: -0.442 local terms energy: -122.886336 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -435.760269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.760269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.320578 (E_RNA) where: Base-Base interactions energy: -317.235 where: short stacking energy: -119.809 Base-Backbone interact. energy: 1.002 local terms energy: -126.088102 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -437.026691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.026691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.115055 (E_RNA) where: Base-Base interactions energy: -309.710 where: short stacking energy: -104.452 Base-Backbone interact. energy: 0.278 local terms energy: -132.682303 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -391.779331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.779331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.617698 (E_RNA) where: Base-Base interactions energy: -272.655 where: short stacking energy: -98.809 Base-Backbone interact. energy: 0.077 local terms energy: -128.039411 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -404.135483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.135483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.147742 (E_RNA) where: Base-Base interactions energy: -307.309 where: short stacking energy: -113.329 Base-Backbone interact. energy: 0.349 local terms energy: -112.187703 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 15.012 (S_DIST_RNA) chem. 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: -571.616800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.834329 (E_RNA) where: Base-Base interactions energy: -422.236 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.232 local terms energy: -149.817505 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -588.814711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.814711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982171 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.002 local terms energy: -160.876706 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -521.608285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.608285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.949105 (E_RNA) where: Base-Base interactions energy: -385.504 where: short stacking energy: -136.281 Base-Backbone interact. energy: -0.407 local terms energy: -138.038568 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -35.319 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: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -472.849556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.849556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.747685 (E_RNA) where: Base-Base interactions energy: -352.661 where: short stacking energy: -123.596 Base-Backbone interact. energy: -0.024 local terms energy: -125.061988 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -460.206470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.206470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.475788 (E_RNA) where: Base-Base interactions energy: -346.139 where: short stacking energy: -121.380 Base-Backbone interact. energy: 0.041 local terms energy: -120.378014 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -453.062414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.062414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.731309 (E_RNA) where: Base-Base interactions energy: -338.414 where: short stacking energy: -131.363 Base-Backbone interact. energy: -0.035 local terms energy: -120.282627 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 5.669 (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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -470.404032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.404032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.602723 (E_RNA) where: Base-Base interactions energy: -355.817 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.695 local terms energy: -118.091434 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -414.742613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.742613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.182067 (E_RNA) where: Base-Base interactions energy: -303.681 where: short stacking energy: -109.423 Base-Backbone interact. energy: -0.138 local terms energy: -116.362725 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -28.377 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: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -413.354612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.354612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.901493 (E_RNA) where: Base-Base interactions energy: -310.048 where: short stacking energy: -104.020 Base-Backbone interact. energy: -0.889 local terms energy: -108.963968 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -404.511329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.511329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.072547 (E_RNA) where: Base-Base interactions energy: -302.400 where: short stacking energy: -111.333 Base-Backbone interact. energy: -0.790 local terms energy: -113.882030 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 12.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -589.628515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.628515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924272 (E_RNA) where: Base-Base interactions energy: -423.036 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.044 local terms energy: -166.844906 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -576.091625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.550866 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.056 local terms energy: -156.766156 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -50.918 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: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -509.193261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.193261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.582581 (E_RNA) where: Base-Base interactions energy: -378.307 where: short stacking energy: -134.199 Base-Backbone interact. energy: -0.224 local terms energy: -135.051921 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -469.156137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.156137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.366311 (E_RNA) where: Base-Base interactions energy: -355.718 where: short stacking energy: -129.910 Base-Backbone interact. energy: -0.154 local terms energy: -123.494673 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 10.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -453.973305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.973305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.556936 (E_RNA) where: Base-Base interactions energy: -333.727 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.234 local terms energy: -123.596488 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -466.488352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.488352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.573379 (E_RNA) where: Base-Base interactions energy: -347.481 where: short stacking energy: -124.508 Base-Backbone interact. energy: -0.017 local terms energy: -122.075260 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -449.839931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.839931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.475135 (E_RNA) where: Base-Base interactions energy: -333.058 where: short stacking energy: -120.355 Base-Backbone interact. energy: -1.180 local terms energy: -123.237432 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -408.529570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.529570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.410885 (E_RNA) where: Base-Base interactions energy: -292.107 where: short stacking energy: -108.184 Base-Backbone interact. energy: -0.466 local terms energy: -120.837811 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 4.881 (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: 20 Temperature: 1.300000 Total energy: -427.653485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.653485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.372534 (E_RNA) where: Base-Base interactions energy: -313.234 where: short stacking energy: -122.832 Base-Backbone interact. energy: -0.371 local terms energy: -126.768173 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 12.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -369.483717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.483717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.605644 (E_RNA) where: Base-Base interactions energy: -273.112 where: short stacking energy: -97.356 Base-Backbone interact. energy: -0.302 local terms energy: -107.192135 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 11.122 (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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -598.642725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.642725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.850185 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.002 local terms energy: -171.294758 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -575.238747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.238747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.661186 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.260 local terms energy: -155.187989 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -48.474 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: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -522.736865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.736865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.382988 (E_RNA) where: Base-Base interactions energy: -389.850 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.224 local terms energy: -135.309272 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -36.229 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: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -480.245738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.245738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.581790 (E_RNA) where: Base-Base interactions energy: -338.375 where: short stacking energy: -136.298 Base-Backbone interact. energy: -0.558 local terms energy: -146.649064 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -460.830421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.830421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.187287 (E_RNA) where: Base-Base interactions energy: -340.755 where: short stacking energy: -112.402 Base-Backbone interact. energy: -0.160 local terms energy: -127.271816 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -459.196918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.196918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.852421 (E_RNA) where: Base-Base interactions energy: -341.186 where: short stacking energy: -124.225 Base-Backbone interact. energy: 1.164 local terms energy: -125.830433 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -451.008728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.008728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.578498 (E_RNA) where: Base-Base interactions energy: -332.619 where: short stacking energy: -110.182 Base-Backbone interact. energy: 1.753 local terms energy: -124.712302 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -421.745725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.745725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.130433 (E_RNA) where: Base-Base interactions energy: -317.439 where: short stacking energy: -102.935 Base-Backbone interact. energy: 1.168 local terms energy: -108.859816 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -421.039022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.039022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.068190 (E_RNA) where: Base-Base interactions energy: -325.076 where: short stacking energy: -129.122 Base-Backbone interact. energy: 0.179 local terms energy: -108.171220 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 12.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -384.765694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.765694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.491335 (E_RNA) where: Base-Base interactions energy: -281.607 where: short stacking energy: -108.501 Base-Backbone interact. energy: -0.960 local terms energy: -113.924031 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 11.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -599.190704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.190704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.234119 (E_RNA) where: Base-Base interactions energy: -426.666 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.001 local terms energy: -172.567747 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -582.831681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.831681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869692 (E_RNA) where: Base-Base interactions energy: -420.233 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.134 local terms energy: -163.114999 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -508.408759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.408759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.434566 (E_RNA) where: Base-Base interactions energy: -380.788 where: short stacking energy: -128.073 Base-Backbone interact. energy: 1.946 local terms energy: -134.592866 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -481.228720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.228720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.987578 (E_RNA) where: Base-Base interactions energy: -349.569 where: short stacking energy: -133.277 Base-Backbone interact. energy: 3.405 local terms energy: -139.823459 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -470.903845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.903845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.431491 (E_RNA) where: Base-Base interactions energy: -336.337 where: short stacking energy: -121.054 Base-Backbone interact. energy: -2.142 local terms energy: -140.952722 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 8.528 (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: 22 Temperature: 1.150000 Total energy: -450.796111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.796111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.442644 (E_RNA) where: Base-Base interactions energy: -326.449 where: short stacking energy: -109.380 Base-Backbone interact. energy: -0.642 local terms energy: -132.352202 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -434.142665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.142665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.766194 (E_RNA) where: Base-Base interactions energy: -329.978 where: short stacking energy: -118.122 Base-Backbone interact. energy: -0.123 local terms energy: -110.664874 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 6.624 (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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -423.189640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.189640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.220082 (E_RNA) where: Base-Base interactions energy: -322.260 where: short stacking energy: -117.164 Base-Backbone interact. energy: 0.938 local terms energy: -106.898339 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -421.433511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.433511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.818131 (E_RNA) where: Base-Base interactions energy: -312.507 where: short stacking energy: -113.466 Base-Backbone interact. energy: -0.099 local terms energy: -118.212766 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 9.385 (S_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: 22 Temperature: 1.350000 Total energy: -375.643652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.643652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.022419 (E_RNA) where: Base-Base interactions energy: -285.799 where: short stacking energy: -97.037 Base-Backbone interact. energy: -0.796 local terms energy: -104.427865 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -25.790 Dist. restrs. and SS energy: 15.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -592.598282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.598282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790326 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.001 local terms energy: -162.508287 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -520.161022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.161022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.975831 (E_RNA) where: Base-Base interactions energy: -381.566 where: short stacking energy: -131.763 Base-Backbone interact. energy: -0.499 local terms energy: -142.911229 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -38.886 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: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -568.351392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.351392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.578094 (E_RNA) where: Base-Base interactions energy: -407.539 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.002 local terms energy: -161.036914 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -489.972613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.972613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.714427 (E_RNA) where: Base-Base interactions energy: -365.138 where: short stacking energy: -136.943 Base-Backbone interact. energy: 1.142 local terms energy: -135.718644 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -478.181045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.181045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.382822 (E_RNA) where: Base-Base interactions energy: -348.224 where: short stacking energy: -133.905 Base-Backbone interact. energy: 0.371 local terms energy: -137.530386 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -436.931119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.931119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.390215 (E_RNA) where: Base-Base interactions energy: -312.894 where: short stacking energy: -124.848 Base-Backbone interact. energy: 0.435 local terms energy: -131.931300 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 7.459 (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: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -423.220563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.220563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.591251 (E_RNA) where: Base-Base interactions energy: -314.968 where: short stacking energy: -107.279 Base-Backbone interact. energy: -0.854 local terms energy: -113.769238 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -413.927344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.927344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.951802 (E_RNA) where: Base-Base interactions energy: -315.963 where: short stacking energy: -120.194 Base-Backbone interact. energy: -0.540 local terms energy: -108.448587 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -30.892 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: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -416.603308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.603308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.611083 (E_RNA) where: Base-Base interactions energy: -313.181 where: short stacking energy: -113.749 Base-Backbone interact. energy: 4.299 local terms energy: -112.729723 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 5.008 (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: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -410.957407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.957407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.796083 (E_RNA) where: Base-Base interactions energy: -305.917 where: short stacking energy: -103.877 Base-Backbone interact. energy: -0.478 local terms energy: -108.400959 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -28.619 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: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -587.211096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214960 (E_RNA) where: Base-Base interactions energy: -427.990 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.001 local terms energy: -159.326112 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -520.921472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.921472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.502867 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -133.173 Base-Backbone interact. energy: -0.251 local terms energy: -126.650633 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -569.646024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.646024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.975645 (E_RNA) where: Base-Base interactions energy: -406.422 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.042 local terms energy: -163.688968 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -493.002498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.002498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.048745 (E_RNA) where: Base-Base interactions energy: -361.272 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.864 local terms energy: -137.913365 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 7.046 (S_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: 24 Temperature: 1.100000 Total energy: -470.692898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.692898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.021121 (E_RNA) where: Base-Base interactions energy: -342.608 where: short stacking energy: -135.238 Base-Backbone interact. energy: 5.664 local terms energy: -140.076907 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 6.328 (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: 24 Temperature: 1.150000 Total energy: -465.113060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.113060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.107044 (E_RNA) where: Base-Base interactions energy: -350.661 where: short stacking energy: -125.859 Base-Backbone interact. energy: 1.462 local terms energy: -120.907547 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -29.718 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: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -433.237864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.237864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.016032 (E_RNA) where: Base-Base interactions energy: -320.590 where: short stacking energy: -104.784 Base-Backbone interact. energy: -0.652 local terms energy: -115.773455 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -29.229 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -400.873644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.873644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.541744 (E_RNA) where: Base-Base interactions energy: -308.644 where: short stacking energy: -105.460 Base-Backbone interact. energy: -0.184 local terms energy: -99.713099 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -438.690408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.690408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.426738 (E_RNA) where: Base-Base interactions energy: -325.636 where: short stacking energy: -109.200 Base-Backbone interact. energy: -1.434 local terms energy: -114.356345 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -367.755834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.755834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.865263 (E_RNA) where: Base-Base interactions energy: -259.773 where: short stacking energy: -87.841 Base-Backbone interact. energy: 2.202 local terms energy: -115.294292 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -593.078185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.327926 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.011 local terms energy: -166.092880 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -50.636 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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -577.598599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.684254 (E_RNA) where: Base-Base interactions energy: -416.410 where: short stacking energy: -155.942 Base-Backbone interact. energy: 0.190 local terms energy: -161.464837 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -512.870401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.870401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.842231 (E_RNA) where: Base-Base interactions energy: -374.553 where: short stacking energy: -134.580 Base-Backbone interact. energy: -0.351 local terms energy: -141.938236 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -486.435208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.435208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.359056 (E_RNA) where: Base-Base interactions energy: -350.549 where: short stacking energy: -130.841 Base-Backbone interact. energy: -1.921 local terms energy: -140.889001 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -466.718168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.718168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.019763 (E_RNA) where: Base-Base interactions energy: -334.039 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.289 local terms energy: -141.691789 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -467.415292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.415292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.597955 (E_RNA) where: Base-Base interactions energy: -349.342 where: short stacking energy: -115.418 Base-Backbone interact. energy: -1.150 local terms energy: -122.106555 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -434.247130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.247130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.097171 (E_RNA) where: Base-Base interactions energy: -329.992 where: short stacking energy: -113.196 Base-Backbone interact. energy: -0.173 local terms energy: -107.932571 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -27.340 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -438.598768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.598768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.154330 (E_RNA) where: Base-Base interactions energy: -315.136 where: short stacking energy: -113.384 Base-Backbone interact. energy: -0.573 local terms energy: -133.445492 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 10.556 (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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -418.959241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.959241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.815333 (E_RNA) where: Base-Base interactions energy: -309.166 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.145 local terms energy: -118.504752 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -387.684565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.684565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.372000 (E_RNA) where: Base-Base interactions energy: -285.156 where: short stacking energy: -99.295 Base-Backbone interact. energy: -0.530 local terms energy: -107.685163 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. 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: -591.355795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.857880 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.007 local terms energy: -165.950548 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -587.101569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.101569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.411961 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.004 local terms energy: -156.551350 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -513.696625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.696625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.340684 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -140.416 Base-Backbone interact. energy: -0.469 local terms energy: -136.519053 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -37.832 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: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -478.194893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.194893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.333333 (E_RNA) where: Base-Base interactions energy: -351.885 where: short stacking energy: -129.835 Base-Backbone interact. energy: -3.315 local terms energy: -129.133739 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -462.016217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.016217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.850771 (E_RNA) where: Base-Base interactions energy: -346.840 where: short stacking energy: -111.266 Base-Backbone interact. energy: -0.129 local terms energy: -120.881431 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -475.152898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.152898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.607117 (E_RNA) where: Base-Base interactions energy: -350.077 where: short stacking energy: -132.659 Base-Backbone interact. energy: -0.360 local terms energy: -131.169714 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -458.315641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.315641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.436793 (E_RNA) where: Base-Base interactions energy: -336.869 where: short stacking energy: -129.194 Base-Backbone interact. energy: -0.073 local terms energy: -126.494942 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -426.180897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.180897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.238614 (E_RNA) where: Base-Base interactions energy: -306.879 where: short stacking energy: -105.986 Base-Backbone interact. energy: -0.050 local terms energy: -126.309686 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -386.605847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.605847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.673744 (E_RNA) where: Base-Base interactions energy: -303.946 where: short stacking energy: -97.628 Base-Backbone interact. energy: 1.099 local terms energy: -86.826401 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -408.180768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.180768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.562125 (E_RNA) where: Base-Base interactions energy: -309.680 where: short stacking energy: -110.668 Base-Backbone interact. energy: -0.044 local terms energy: -108.923668 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -589.107079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.107079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.384408 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.007 local terms energy: -171.547417 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -587.965380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.965380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.103391 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.042 local terms energy: -164.852554 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -47.659 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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -516.231741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.231741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.274830 (E_RNA) where: Base-Base interactions energy: -378.757 where: short stacking energy: -126.866 Base-Backbone interact. energy: 0.162 local terms energy: -139.679679 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -469.313710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.313710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.878910 (E_RNA) where: Base-Base interactions energy: -344.113 where: short stacking energy: -125.006 Base-Backbone interact. energy: -0.030 local terms energy: -130.736093 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -475.758546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.758546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.706965 (E_RNA) where: Base-Base interactions energy: -345.070 where: short stacking energy: -130.718 Base-Backbone interact. energy: -0.244 local terms energy: -138.392857 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -461.274907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.274907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.069563 (E_RNA) where: Base-Base interactions energy: -333.999 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.011 local terms energy: -131.059045 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -449.547226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.547226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.387584 (E_RNA) where: Base-Base interactions energy: -343.113 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.314 local terms energy: -115.960853 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 9.840 (S_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: 27 Temperature: 1.250000 Total energy: -413.611431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.611431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.433202 (E_RNA) where: Base-Base interactions energy: -301.500 where: short stacking energy: -112.764 Base-Backbone interact. energy: -1.066 local terms energy: -122.866613 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 11.822 (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: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -389.784784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.784784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.823146 (E_RNA) where: Base-Base interactions energy: -288.126 where: short stacking energy: -93.301 Base-Backbone interact. energy: -1.056 local terms energy: -104.640324 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 4.038 (S_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: 27 Temperature: 1.350000 Total energy: -393.282442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.282442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.772257 (E_RNA) where: Base-Base interactions energy: -290.057 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.165 local terms energy: -109.710914 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -596.465572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.465572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.643131 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.001 local terms energy: -170.524163 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -49.669 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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -586.239475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.239475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.512622 (E_RNA) where: Base-Base interactions energy: -422.107 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.001 local terms energy: -164.404654 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -511.231488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.231488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.589320 (E_RNA) where: Base-Base interactions energy: -376.675 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.157 local terms energy: -139.345660 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -464.919280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.919280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.699453 (E_RNA) where: Base-Base interactions energy: -346.529 where: short stacking energy: -121.787 Base-Backbone interact. energy: 0.588 local terms energy: -122.758266 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -474.552748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.552748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.267538 (E_RNA) where: Base-Base interactions energy: -350.569 where: short stacking energy: -126.467 Base-Backbone interact. energy: 1.813 local terms energy: -128.511102 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -450.169387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.169387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.192375 (E_RNA) where: Base-Base interactions energy: -331.370 where: short stacking energy: -122.053 Base-Backbone interact. energy: -1.345 local terms energy: -122.477394 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -475.029476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.029476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.025203 (E_RNA) where: Base-Base interactions energy: -341.508 where: short stacking energy: -121.398 Base-Backbone interact. energy: -0.305 local terms energy: -138.212584 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -36.462 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: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -422.590721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.590721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.802408 (E_RNA) where: Base-Base interactions energy: -313.202 where: short stacking energy: -105.659 Base-Backbone interact. energy: 0.381 local terms energy: -119.981965 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 10.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -406.384947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.384947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.642364 (E_RNA) where: Base-Base interactions energy: -305.623 where: short stacking energy: -110.285 Base-Backbone interact. energy: -0.317 local terms energy: -104.702310 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -29.736 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: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -404.181948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.181948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.654281 (E_RNA) where: Base-Base interactions energy: -302.184 where: short stacking energy: -107.866 Base-Backbone interact. energy: -0.115 local terms energy: -107.355695 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -592.941979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.941979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094564 (E_RNA) where: Base-Base interactions energy: -425.788 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.038 local terms energy: -167.552617 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -588.516756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.516756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116662 (E_RNA) where: Base-Base interactions energy: -424.126 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.008 local terms energy: -164.982390 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -51.904 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: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -511.862004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.862004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.902285 (E_RNA) where: Base-Base interactions energy: -371.130 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.517 local terms energy: -144.959159 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -486.972432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.972432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.639961 (E_RNA) where: Base-Base interactions energy: -361.533 where: short stacking energy: -126.786 Base-Backbone interact. energy: 1.328 local terms energy: -129.434852 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -478.597138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.597138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.049951 (E_RNA) where: Base-Base interactions energy: -346.446 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.019 local terms energy: -138.584889 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -452.790438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.790438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.422855 (E_RNA) where: Base-Base interactions energy: -323.109 where: short stacking energy: -125.663 Base-Backbone interact. energy: -1.703 local terms energy: -136.611374 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -460.186612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.186612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.051749 (E_RNA) where: Base-Base interactions energy: -350.183 where: short stacking energy: -124.493 Base-Backbone interact. energy: -0.618 local terms energy: -117.250122 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -430.077959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.077959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.022768 (E_RNA) where: Base-Base interactions energy: -316.055 where: short stacking energy: -119.747 Base-Backbone interact. energy: 2.094 local terms energy: -121.062250 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 4.945 (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: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -405.630617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.630617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.619844 (E_RNA) where: Base-Base interactions energy: -284.025 where: short stacking energy: -113.811 Base-Backbone interact. energy: -0.089 local terms energy: -127.506214 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -394.910548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.910548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.747241 (E_RNA) where: Base-Base interactions energy: -301.967 where: short stacking energy: -109.404 Base-Backbone interact. energy: 1.537 local terms energy: -104.603070 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 9.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -588.275563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.275563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.759889 (E_RNA) where: Base-Base interactions energy: -424.937 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.292 local terms energy: -164.082050 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -588.323758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.323758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.445264 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.010 local terms energy: -162.568348 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -52.738 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: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -522.331915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.331915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.425766 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.664 local terms energy: -141.967611 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -478.181427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.181427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.766343 (E_RNA) where: Base-Base interactions energy: -348.533 where: short stacking energy: -124.251 Base-Backbone interact. energy: -0.253 local terms energy: -131.980425 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -463.542666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.542666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.929506 (E_RNA) where: Base-Base interactions energy: -333.730 where: short stacking energy: -126.763 Base-Backbone interact. energy: -1.644 local terms energy: -135.555580 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -462.412527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.412527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.778246 (E_RNA) where: Base-Base interactions energy: -352.833 where: short stacking energy: -122.560 Base-Backbone interact. energy: 0.619 local terms energy: -116.563978 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -467.976592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.976592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.079852 (E_RNA) where: Base-Base interactions energy: -355.449 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.219 local terms energy: -115.412018 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -422.564808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.564808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.570357 (E_RNA) where: Base-Base interactions energy: -309.299 where: short stacking energy: -105.803 Base-Backbone interact. energy: 4.251 local terms energy: -128.522587 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 11.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -432.665650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.665650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.642055 (E_RNA) where: Base-Base interactions energy: -339.305 where: short stacking energy: -119.241 Base-Backbone interact. energy: 0.205 local terms energy: -98.542399 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 4.976 (S_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: 30 Temperature: 1.350000 Total energy: -391.021046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.021046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.868894 (E_RNA) where: Base-Base interactions energy: -284.463 where: short stacking energy: -101.755 Base-Backbone interact. energy: 3.529 local terms energy: -114.934505 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -595.054626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.054626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.514229 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.041 local terms energy: -166.655343 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -594.540327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.540327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.609843 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.004 local terms energy: -162.093731 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -51.191 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: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -530.561408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.561408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.932951 (E_RNA) where: Base-Base interactions energy: -390.047 where: short stacking energy: -135.473 Base-Backbone interact. energy: 1.296 local terms energy: -145.182248 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -38.921 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -463.266982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.266982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.242652 (E_RNA) where: Base-Base interactions energy: -327.969 where: short stacking energy: -114.022 Base-Backbone interact. energy: -0.443 local terms energy: -137.831210 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -479.710315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.710315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.015083 (E_RNA) where: Base-Base interactions energy: -342.974 where: short stacking energy: -133.210 Base-Backbone interact. energy: -0.691 local terms energy: -138.350225 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -472.478899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.478899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.892117 (E_RNA) where: Base-Base interactions energy: -342.372 where: short stacking energy: -120.062 Base-Backbone interact. energy: 0.026 local terms energy: -133.545935 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -455.895628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.895628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.998630 (E_RNA) where: Base-Base interactions energy: -335.297 where: short stacking energy: -108.530 Base-Backbone interact. energy: -0.029 local terms energy: -122.672726 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -31.683 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -431.840226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.840226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.189777 (E_RNA) where: Base-Base interactions energy: -320.423 where: short stacking energy: -108.758 Base-Backbone interact. energy: 0.617 local terms energy: -120.383720 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -413.339471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.339471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.062052 (E_RNA) where: Base-Base interactions energy: -318.435 where: short stacking energy: -109.469 Base-Backbone interact. energy: 1.593 local terms energy: -106.219869 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 9.723 (S_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: 31 Temperature: 1.350000 Total energy: -383.853255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.853255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.538165 (E_RNA) where: Base-Base interactions energy: -278.189 where: short stacking energy: -102.756 Base-Backbone interact. energy: -0.416 local terms energy: -110.933924 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -2.639 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -591.296174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.296174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505668 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.239 local terms energy: -160.760363 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -49.786 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -584.084363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.084363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.781904 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.004 local terms energy: -167.295582 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -520.152959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.152959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.921762 (E_RNA) where: Base-Base interactions energy: -387.067 where: short stacking energy: -126.869 Base-Backbone interact. energy: -0.365 local terms energy: -135.490252 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -466.902247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.902247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.458360 (E_RNA) where: Base-Base interactions energy: -342.648 where: short stacking energy: -132.615 Base-Backbone interact. energy: 3.982 local terms energy: -133.792619 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -472.749649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.749649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.854405 (E_RNA) where: Base-Base interactions energy: -347.590 where: short stacking energy: -124.961 Base-Backbone interact. energy: -0.756 local terms energy: -127.509214 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -473.155769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.155769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.399871 (E_RNA) where: Base-Base interactions energy: -345.532 where: short stacking energy: -126.978 Base-Backbone interact. energy: -1.240 local terms energy: -130.627472 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -34.919 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -437.446854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.446854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.178922 (E_RNA) where: Base-Base interactions energy: -326.610 where: short stacking energy: -120.431 Base-Backbone interact. energy: -0.155 local terms energy: -117.413345 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 6.732 (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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -423.392737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.392737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.350483 (E_RNA) where: Base-Base interactions energy: -314.157 where: short stacking energy: -101.505 Base-Backbone interact. energy: -0.290 local terms energy: -117.903978 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -400.656163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.656163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.193533 (E_RNA) where: Base-Base interactions energy: -301.638 where: short stacking energy: -105.950 Base-Backbone interact. energy: 8.333 local terms energy: -111.889345 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 4.537 (S_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: -399.861972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.861972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.548784 (E_RNA) where: Base-Base interactions energy: -302.745 where: short stacking energy: -107.427 Base-Backbone interact. energy: 1.452 local terms energy: -111.256360 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 12.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -586.806762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.806762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.162986 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.003 local terms energy: -161.866931 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.168 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -585.282657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.282657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578707 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.519 local terms energy: -165.154274 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.610 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: 33 Temperature: 1.000000 Total energy: -523.994132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.994132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.187563 (E_RNA) where: Base-Base interactions energy: -386.713 where: short stacking energy: -135.927 Base-Backbone interact. energy: 4.140 local terms energy: -143.614591 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -486.411826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.411826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.895982 (E_RNA) where: Base-Base interactions energy: -362.542 where: short stacking energy: -118.293 Base-Backbone interact. energy: -0.737 local terms energy: -125.617085 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -35.653 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -467.772765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.772765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.440091 (E_RNA) where: Base-Base interactions energy: -338.172 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.284 local terms energy: -136.984227 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 7.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -467.242232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.242232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.122688 (E_RNA) where: Base-Base interactions energy: -347.328 where: short stacking energy: -133.899 Base-Backbone interact. energy: 1.744 local terms energy: -125.539359 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -436.624867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.624867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.096982 (E_RNA) where: Base-Base interactions energy: -314.482 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.562 local terms energy: -126.052604 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 4.472 (S_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: 33 Temperature: 1.250000 Total energy: -397.714297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.714297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.003467 (E_RNA) where: Base-Base interactions energy: -297.896 where: short stacking energy: -111.834 Base-Backbone interact. energy: 1.652 local terms energy: -115.758974 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 14.289 (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: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -329.531575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.531575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.563023 (E_RNA) where: Base-Base interactions energy: -244.391 where: short stacking energy: -79.555 Base-Backbone interact. energy: -0.198 local terms energy: -97.974441 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 13.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -417.835815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.835815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.474036 (E_RNA) where: Base-Base interactions energy: -335.173 where: short stacking energy: -109.013 Base-Backbone interact. energy: 1.653 local terms energy: -97.954023 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 13.638 (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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -592.631538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.702878 (E_RNA) where: Base-Base interactions energy: -424.593 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.156 local terms energy: -167.953334 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -52.900 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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -585.819051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.819051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091376 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.002 local terms energy: -158.484560 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -524.983879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.983879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.363522 (E_RNA) where: Base-Base interactions energy: -384.196 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.101 local terms energy: -142.795723 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -479.640389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.640389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.511813 (E_RNA) where: Base-Base interactions energy: -349.312 where: short stacking energy: -122.402 Base-Backbone interact. energy: 0.184 local terms energy: -135.384282 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -470.122392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.122392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.926029 (E_RNA) where: Base-Base interactions energy: -339.525 where: short stacking energy: -126.002 Base-Backbone interact. energy: -1.219 local terms energy: -133.182295 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -453.793713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.793713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.502299 (E_RNA) where: Base-Base interactions energy: -327.233 where: short stacking energy: -118.321 Base-Backbone interact. energy: 0.305 local terms energy: -130.575178 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -429.148178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.148178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.609231 (E_RNA) where: Base-Base interactions energy: -322.125 where: short stacking energy: -116.221 Base-Backbone interact. energy: -0.447 local terms energy: -116.037646 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -427.477159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.477159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.370921 (E_RNA) where: Base-Base interactions energy: -316.123 where: short stacking energy: -110.276 Base-Backbone interact. energy: -0.391 local terms energy: -116.857305 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 5.894 (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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -426.309328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.309328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.613034 (E_RNA) where: Base-Base interactions energy: -322.654 where: short stacking energy: -111.044 Base-Backbone interact. energy: 2.047 local terms energy: -111.006248 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 5.304 (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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -369.842820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.842820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.090869 (E_RNA) where: Base-Base interactions energy: -271.092 where: short stacking energy: -97.231 Base-Backbone interact. energy: 0.489 local terms energy: -111.487118 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 12.248 (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: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -593.086311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.339166 (E_RNA) where: Base-Base interactions energy: -424.188 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.003 local terms energy: -169.148991 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -594.132032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.298834 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.001 local terms energy: -165.294360 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -508.520471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.520471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617875 (E_RNA) where: Base-Base interactions energy: -381.978 where: short stacking energy: -137.647 Base-Backbone interact. energy: -0.089 local terms energy: -129.550816 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -35.359 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -490.676024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.676024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.660066 (E_RNA) where: Base-Base interactions energy: -369.262 where: short stacking energy: -122.361 Base-Backbone interact. energy: 0.368 local terms energy: -124.765517 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -473.461625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.461625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.465331 (E_RNA) where: Base-Base interactions energy: -355.604 where: short stacking energy: -130.208 Base-Backbone interact. energy: 2.614 local terms energy: -124.474835 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -37.534 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: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -468.486680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.486680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.234721 (E_RNA) where: Base-Base interactions energy: -339.422 where: short stacking energy: -128.009 Base-Backbone interact. energy: 0.872 local terms energy: -134.684548 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 4.748 (S_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: 35 Temperature: 1.200000 Total energy: -429.234276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.234276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.525513 (E_RNA) where: Base-Base interactions energy: -314.247 where: short stacking energy: -117.182 Base-Backbone interact. energy: 1.375 local terms energy: -129.653636 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 13.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -441.609912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.609912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.060857 (E_RNA) where: Base-Base interactions energy: -310.684 where: short stacking energy: -109.887 Base-Backbone interact. energy: -0.673 local terms energy: -140.703514 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 10.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -401.281735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.281735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.594131 (E_RNA) where: Base-Base interactions energy: -293.918 where: short stacking energy: -99.222 Base-Backbone interact. energy: 1.082 local terms energy: -124.758212 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 16.312 (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: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -356.476714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.476714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.365675 (E_RNA) where: Base-Base interactions energy: -263.911 where: short stacking energy: -89.302 Base-Backbone interact. energy: 0.279 local terms energy: -99.733672 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -590.765168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.765168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.108682 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.001 local terms energy: -165.418806 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -583.816942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.816942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953400 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.001 local terms energy: -158.537219 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -50.400 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: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -486.112997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.112997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.074853 (E_RNA) where: Base-Base interactions energy: -355.324 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.987 local terms energy: -131.762981 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -503.482195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.482195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.581821 (E_RNA) where: Base-Base interactions energy: -370.056 where: short stacking energy: -140.010 Base-Backbone interact. energy: 0.248 local terms energy: -137.773279 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -39.217 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: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -470.448217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.448217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.263790 (E_RNA) where: Base-Base interactions energy: -338.145 where: short stacking energy: -122.683 Base-Backbone interact. energy: 1.162 local terms energy: -136.281445 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -476.290299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.290299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.845761 (E_RNA) where: Base-Base interactions energy: -353.842 where: short stacking energy: -126.210 Base-Backbone interact. energy: -1.188 local terms energy: -127.816207 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -453.868375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.868375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.013418 (E_RNA) where: Base-Base interactions energy: -333.071 where: short stacking energy: -124.054 Base-Backbone interact. energy: -0.329 local terms energy: -128.612789 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -422.199210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.199210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.385888 (E_RNA) where: Base-Base interactions energy: -329.142 where: short stacking energy: -110.053 Base-Backbone interact. energy: -1.595 local terms energy: -98.648057 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 7.187 (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: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -389.048454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.048454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.988143 (E_RNA) where: Base-Base interactions energy: -291.963 where: short stacking energy: -92.916 Base-Backbone interact. energy: -0.792 local terms energy: -112.233014 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 15.940 (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: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -381.748043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.748043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.996517 (E_RNA) where: Base-Base interactions energy: -282.336 where: short stacking energy: -104.050 Base-Backbone interact. energy: 0.415 local terms energy: -106.076414 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 6.248 (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: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -592.280127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.280127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.418528 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.417 local terms energy: -162.189563 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -588.777822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.777822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.031457 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.240 local terms energy: -161.121203 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -491.022404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.022404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.770814 (E_RNA) where: Base-Base interactions energy: -365.270 where: short stacking energy: -122.865 Base-Backbone interact. energy: 0.774 local terms energy: -132.274678 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -516.103084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.103084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.347600 (E_RNA) where: Base-Base interactions energy: -373.829 where: short stacking energy: -135.684 Base-Backbone interact. energy: -0.247 local terms energy: -144.271152 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -39.201 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: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -470.962838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.962838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.788452 (E_RNA) where: Base-Base interactions energy: -334.769 where: short stacking energy: -124.602 Base-Backbone interact. energy: 0.156 local terms energy: -144.175114 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -466.875859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.875859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.185862 (E_RNA) where: Base-Base interactions energy: -346.866 where: short stacking energy: -128.790 Base-Backbone interact. energy: -1.076 local terms energy: -123.243840 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -447.126541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.126541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.416405 (E_RNA) where: Base-Base interactions energy: -340.506 where: short stacking energy: -109.024 Base-Backbone interact. energy: 1.520 local terms energy: -120.429936 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 12.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -406.152463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.152463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.833207 (E_RNA) where: Base-Base interactions energy: -305.282 where: short stacking energy: -105.501 Base-Backbone interact. energy: -0.626 local terms energy: -113.924839 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 13.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -379.140881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.140881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.977825 (E_RNA) where: Base-Base interactions energy: -277.840 where: short stacking energy: -109.794 Base-Backbone interact. energy: -0.115 local terms energy: -112.023234 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 10.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -360.260354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.260354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.598017 (E_RNA) where: Base-Base interactions energy: -247.980 where: short stacking energy: -84.726 Base-Backbone interact. energy: -1.770 local terms energy: -117.847056 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -599.316166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.316166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585703 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.244 local terms energy: -170.184432 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -589.996438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.996438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429756 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.000 local terms energy: -160.713080 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -540.430498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.430498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.183710 (E_RNA) where: Base-Base interactions energy: -396.817 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.652 local terms energy: -145.869321 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -480.532702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.532702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.689049 (E_RNA) where: Base-Base interactions energy: -357.076 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.220 local terms energy: -128.393040 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -487.343326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.343326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.174263 (E_RNA) where: Base-Base interactions energy: -360.272 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.491 local terms energy: -129.411256 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -38.205 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: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -450.753017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.753017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.439578 (E_RNA) where: Base-Base interactions energy: -323.288 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.492 local terms energy: -130.658896 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 3.687 (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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -438.163520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.163520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.946977 (E_RNA) where: Base-Base interactions energy: -329.592 where: short stacking energy: -122.868 Base-Backbone interact. energy: 3.569 local terms energy: -118.924538 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -382.528406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.528406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.729956 (E_RNA) where: Base-Base interactions energy: -271.168 where: short stacking energy: -98.044 Base-Backbone interact. energy: 2.060 local terms energy: -124.621434 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 11.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -363.880231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.880231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.613887 (E_RNA) where: Base-Base interactions energy: -289.187 where: short stacking energy: -92.169 Base-Backbone interact. energy: 7.453 local terms energy: -87.879688 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -420.234296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.234296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.351322 (E_RNA) where: Base-Base interactions energy: -308.592 where: short stacking energy: -109.534 Base-Backbone interact. energy: -0.136 local terms energy: -120.622948 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 9.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -585.567059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.567059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.871047 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.008 local terms energy: -166.867276 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -52.394 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -582.983021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.983021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.169518 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.124 local terms energy: -155.007488 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -531.178618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.178618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.484604 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -144.534 Base-Backbone interact. energy: 3.396 local terms energy: -144.150528 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -479.121482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.121482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.742576 (E_RNA) where: Base-Base interactions energy: -354.195 where: short stacking energy: -127.045 Base-Backbone interact. energy: 0.223 local terms energy: -130.770726 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -466.297986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.297986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.943326 (E_RNA) where: Base-Base interactions energy: -351.315 where: short stacking energy: -130.193 Base-Backbone interact. energy: 0.361 local terms energy: -119.989061 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -465.127551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.127551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.077792 (E_RNA) where: Base-Base interactions energy: -336.036 where: short stacking energy: -125.654 Base-Backbone interact. energy: -0.695 local terms energy: -132.346708 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -440.798479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.798479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.658310 (E_RNA) where: Base-Base interactions energy: -331.366 where: short stacking energy: -118.616 Base-Backbone interact. energy: 3.377 local terms energy: -116.669467 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -414.352311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.352311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.949261 (E_RNA) where: Base-Base interactions energy: -314.881 where: short stacking energy: -120.468 Base-Backbone interact. energy: -0.287 local terms energy: -110.781992 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 11.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -395.165353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.165353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.613376 (E_RNA) where: Base-Base interactions energy: -287.865 where: short stacking energy: -98.063 Base-Backbone interact. energy: 0.142 local terms energy: -113.890128 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -405.838136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.838136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.554941 (E_RNA) where: Base-Base interactions energy: -308.138 where: short stacking energy: -105.766 Base-Backbone interact. energy: 2.149 local terms energy: -105.565976 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 5.717 (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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -599.446863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.446863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.632623 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.001 local terms energy: -167.924360 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -575.992866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.292520 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.001 local terms energy: -150.224990 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -536.344450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.344450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.094866 (E_RNA) where: Base-Base interactions energy: -398.409 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.610 local terms energy: -140.356163 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -483.330947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.330947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.140639 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.539 local terms energy: -132.507841 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -469.045055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.045055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.656092 (E_RNA) where: Base-Base interactions energy: -343.575 where: short stacking energy: -123.171 Base-Backbone interact. energy: 0.869 local terms energy: -129.950790 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -33.578 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: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -465.427037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.427037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.144080 (E_RNA) where: Base-Base interactions energy: -352.387 where: short stacking energy: -122.984 Base-Backbone interact. energy: -0.079 local terms energy: -117.677843 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 4.717 (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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -441.525551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.525551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.939265 (E_RNA) where: Base-Base interactions energy: -334.833 where: short stacking energy: -105.149 Base-Backbone interact. energy: 0.691 local terms energy: -111.797753 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -27.775 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -421.410794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.410794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.318195 (E_RNA) where: Base-Base interactions energy: -317.976 where: short stacking energy: -108.993 Base-Backbone interact. energy: 0.475 local terms energy: -111.817031 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -449.223860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.223860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.161695 (E_RNA) where: Base-Base interactions energy: -331.280 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.022 local terms energy: -123.860369 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -414.154560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.154560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.168024 (E_RNA) where: Base-Base interactions energy: -304.103 where: short stacking energy: -110.808 Base-Backbone interact. energy: 6.102 local terms energy: -121.167576 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -589.299837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.299837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.414529 (E_RNA) where: Base-Base interactions energy: -422.022 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.630 local terms energy: -166.762483 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -594.831117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.831117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.065945 (E_RNA) where: Base-Base interactions energy: -427.382 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.001 local terms energy: -167.683087 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -51.685 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: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -545.154562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.154562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.508602 (E_RNA) where: Base-Base interactions energy: -401.394 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.653 local terms energy: -144.461154 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -38.316 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -486.908565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.908565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.414576 (E_RNA) where: Base-Base interactions energy: -367.563 where: short stacking energy: -138.339 Base-Backbone interact. energy: 0.050 local terms energy: -124.901750 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -476.518380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.518380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.402007 (E_RNA) where: Base-Base interactions energy: -354.508 where: short stacking energy: -121.915 Base-Backbone interact. energy: -0.014 local terms energy: -123.880297 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -447.346176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.346176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.871928 (E_RNA) where: Base-Base interactions energy: -325.097 where: short stacking energy: -105.687 Base-Backbone interact. energy: 2.515 local terms energy: -128.290045 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -452.840801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.840801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.638993 (E_RNA) where: Base-Base interactions energy: -352.065 where: short stacking energy: -116.046 Base-Backbone interact. energy: -0.069 local terms energy: -106.505386 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -473.440505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.440505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.987030 (E_RNA) where: Base-Base interactions energy: -346.210 where: short stacking energy: -135.652 Base-Backbone interact. energy: -0.099 local terms energy: -129.677688 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -36.144 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -457.852593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.852593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.438839 (E_RNA) where: Base-Base interactions energy: -341.420 where: short stacking energy: -127.299 Base-Backbone interact. energy: -0.255 local terms energy: -120.763707 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -396.406311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.406311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.050595 (E_RNA) where: Base-Base interactions energy: -297.691 where: short stacking energy: -105.118 Base-Backbone interact. energy: -0.214 local terms energy: -107.146336 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -595.187203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.187203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.427531 (E_RNA) where: Base-Base interactions energy: -429.311 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.002 local terms energy: -166.114668 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -589.768707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.768707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.124372 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.591 local terms energy: -162.516535 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -525.926728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.926728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.422862 (E_RNA) where: Base-Base interactions energy: -387.647 where: short stacking energy: -141.527 Base-Backbone interact. energy: 3.360 local terms energy: -147.445400 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -480.588120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.588120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.743157 (E_RNA) where: Base-Base interactions energy: -352.176 where: short stacking energy: -129.601 Base-Backbone interact. energy: -0.929 local terms energy: -131.638249 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -478.774505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.774505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.810775 (E_RNA) where: Base-Base interactions energy: -355.237 where: short stacking energy: -128.081 Base-Backbone interact. energy: -0.308 local terms energy: -126.265513 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -452.667231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.667231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.285457 (E_RNA) where: Base-Base interactions energy: -330.650 where: short stacking energy: -114.207 Base-Backbone interact. energy: 0.163 local terms energy: -126.798085 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -26.105 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: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -480.760698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.760698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.667872 (E_RNA) where: Base-Base interactions energy: -365.117 where: short stacking energy: -137.010 Base-Backbone interact. energy: -0.143 local terms energy: -117.407644 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -36.285 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -430.841749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.841749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.387988 (E_RNA) where: Base-Base interactions energy: -321.511 where: short stacking energy: -117.142 Base-Backbone interact. energy: -0.086 local terms energy: -118.467870 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -468.577623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.577623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.873571 (E_RNA) where: Base-Base interactions energy: -350.268 where: short stacking energy: -120.766 Base-Backbone interact. energy: 1.572 local terms energy: -122.177535 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -408.992107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.992107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.849932 (E_RNA) where: Base-Base interactions energy: -298.213 where: short stacking energy: -109.222 Base-Backbone interact. energy: 0.833 local terms energy: -118.470213 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -594.324582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.324582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.765784 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.001 local terms energy: -166.325280 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -544.528668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.528668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.911832 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.616 local terms energy: -150.144900 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -40.618 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: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -572.594236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.594236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.799981 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.048 local terms energy: -153.996433 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -50.268 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: 43 Temperature: 1.050000 Total energy: -475.373660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.373660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.789249 (E_RNA) where: Base-Base interactions energy: -340.804 where: short stacking energy: -117.557 Base-Backbone interact. energy: -0.190 local terms energy: -136.795426 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -30.949 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: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -491.674305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.674305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.265539 (E_RNA) where: Base-Base interactions energy: -362.067 where: short stacking energy: -135.175 Base-Backbone interact. energy: -1.102 local terms energy: -134.096366 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -513.318365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.318365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.534867 (E_RNA) where: Base-Base interactions energy: -383.413 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.077 local terms energy: -135.044197 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 5.217 (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: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -426.993086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.993086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.723658 (E_RNA) where: Base-Base interactions energy: -305.094 where: short stacking energy: -102.585 Base-Backbone interact. energy: 0.358 local terms energy: -129.987850 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 7.731 (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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -461.278964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.278964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.703691 (E_RNA) where: Base-Base interactions energy: -342.471 where: short stacking energy: -125.754 Base-Backbone interact. energy: -0.026 local terms energy: -128.207163 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -445.671993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.671993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.950025 (E_RNA) where: Base-Base interactions energy: -332.919 where: short stacking energy: -114.043 Base-Backbone interact. energy: -1.007 local terms energy: -118.023869 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -390.752455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.752455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.591163 (E_RNA) where: Base-Base interactions energy: -297.469 where: short stacking energy: -94.993 Base-Backbone interact. energy: 0.189 local terms energy: -99.311398 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -588.359212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.359212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.185812 (E_RNA) where: Base-Base interactions energy: -417.617 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.001 local terms energy: -171.956623 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -543.901099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.901099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.162062 (E_RNA) where: Base-Base interactions energy: -392.311 where: short stacking energy: -144.265 Base-Backbone interact. energy: 0.345 local terms energy: -153.596620 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -572.088910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.088910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.475331 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.001 local terms energy: -161.165956 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -490.352215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.352215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.424913 (E_RNA) where: Base-Base interactions energy: -362.198 where: short stacking energy: -139.572 Base-Backbone interact. energy: -1.233 local terms energy: -133.993949 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -496.183462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.183462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535580 (E_RNA) where: Base-Base interactions energy: -367.510 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.717 local terms energy: -131.308079 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -35.880 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: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -468.587257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.587257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.403715 (E_RNA) where: Base-Base interactions energy: -338.876 where: short stacking energy: -121.248 Base-Backbone interact. energy: 1.813 local terms energy: -139.340901 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 7.816 (S_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: 44 Temperature: 1.200000 Total energy: -482.052946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.052946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.589571 (E_RNA) where: Base-Base interactions energy: -345.320 where: short stacking energy: -121.164 Base-Backbone interact. energy: 1.816 local terms energy: -144.086448 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -403.952871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.952871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.311431 (E_RNA) where: Base-Base interactions energy: -286.643 where: short stacking energy: -107.220 Base-Backbone interact. energy: 0.408 local terms energy: -129.076860 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 11.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -399.781557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.781557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.492265 (E_RNA) where: Base-Base interactions energy: -310.038 where: short stacking energy: -106.924 Base-Backbone interact. energy: 3.066 local terms energy: -98.519812 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -22.500 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -427.876710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.876710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.977417 (E_RNA) where: Base-Base interactions energy: -315.895 where: short stacking energy: -110.790 Base-Backbone interact. energy: 0.596 local terms energy: -116.678544 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -592.845091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.845091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.148906 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.001 local terms energy: -165.619083 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -51.016 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: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -586.699705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.699705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885529 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.027 local terms energy: -160.673152 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -540.941970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.941970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.383155 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.646 local terms energy: -150.029274 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -512.485753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.485753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.024510 (E_RNA) where: Base-Base interactions energy: -380.782 where: short stacking energy: -136.749 Base-Backbone interact. energy: -0.218 local terms energy: -134.024608 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -36.038 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: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -479.523926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.523926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.714667 (E_RNA) where: Base-Base interactions energy: -346.254 where: short stacking energy: -131.642 Base-Backbone interact. energy: 2.052 local terms energy: -139.512238 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -489.986039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.986039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.331459 (E_RNA) where: Base-Base interactions energy: -369.775 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.019 local terms energy: -124.537459 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -465.851505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.851505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.205354 (E_RNA) where: Base-Base interactions energy: -357.794 where: short stacking energy: -128.059 Base-Backbone interact. energy: -0.281 local terms energy: -114.130323 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -423.315725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.315725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.767033 (E_RNA) where: Base-Base interactions energy: -319.587 where: short stacking energy: -111.379 Base-Backbone interact. energy: -0.626 local terms energy: -116.553771 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -399.166941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.166941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.829585 (E_RNA) where: Base-Base interactions energy: -303.762 where: short stacking energy: -102.303 Base-Backbone interact. energy: 1.325 local terms energy: -105.393023 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -26.724 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: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -393.759326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.759326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.063515 (E_RNA) where: Base-Base interactions energy: -294.841 where: short stacking energy: -104.667 Base-Backbone interact. energy: 0.586 local terms energy: -106.807951 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -586.908513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.908513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.074096 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.026 local terms energy: -158.217574 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -590.640389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.640389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.815226 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.003 local terms energy: -164.867783 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -47.130 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -547.238843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.238843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.724083 (E_RNA) where: Base-Base interactions energy: -404.948 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.373 local terms energy: -142.541957 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -521.526507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.526507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.130428 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.460 local terms energy: -144.678080 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -500.869335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.869335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.060517 (E_RNA) where: Base-Base interactions energy: -367.198 where: short stacking energy: -122.843 Base-Backbone interact. energy: 1.219 local terms energy: -138.081541 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -469.223830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.223830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.560286 (E_RNA) where: Base-Base interactions energy: -337.300 where: short stacking energy: -119.763 Base-Backbone interact. energy: -0.236 local terms energy: -134.024619 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -34.294 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: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -468.874082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.874082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.910619 (E_RNA) where: Base-Base interactions energy: -347.169 where: short stacking energy: -131.570 Base-Backbone interact. energy: 0.188 local terms energy: -127.929328 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -414.022816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.022816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.740505 (E_RNA) where: Base-Base interactions energy: -310.911 where: short stacking energy: -116.767 Base-Backbone interact. energy: -0.840 local terms energy: -111.989306 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -31.007 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: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -368.112091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.112091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.205717 (E_RNA) where: Base-Base interactions energy: -281.650 where: short stacking energy: -98.283 Base-Backbone interact. energy: -0.061 local terms energy: -100.495282 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 14.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -368.192027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.192027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.149823 (E_RNA) where: Base-Base interactions energy: -264.635 where: short stacking energy: -95.700 Base-Backbone interact. energy: 0.441 local terms energy: -116.955707 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 12.958 (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: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -575.586286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.815386 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.124 local terms energy: -152.686131 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -583.403724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.403724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756888 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.004 local terms energy: -164.711129 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -549.521583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.521583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.480975 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -151.445 Base-Backbone interact. energy: 1.236 local terms energy: -144.975753 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -41.037 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: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -510.209471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.209471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.876625 (E_RNA) where: Base-Base interactions energy: -380.951 where: short stacking energy: -136.585 Base-Backbone interact. energy: -0.138 local terms energy: -131.787739 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -493.936631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.936631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.556645 (E_RNA) where: Base-Base interactions energy: -364.218 where: short stacking energy: -127.847 Base-Backbone interact. energy: -0.175 local terms energy: -133.163865 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -459.537365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.537365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.473312 (E_RNA) where: Base-Base interactions energy: -341.492 where: short stacking energy: -130.322 Base-Backbone interact. energy: -1.093 local terms energy: -124.214069 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -461.610746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.610746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.126255 (E_RNA) where: Base-Base interactions energy: -348.077 where: short stacking energy: -121.527 Base-Backbone interact. energy: -0.527 local terms energy: -114.522181 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -399.734928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.734928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.831500 (E_RNA) where: Base-Base interactions energy: -292.778 where: short stacking energy: -105.953 Base-Backbone interact. energy: 0.878 local terms energy: -112.931229 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -419.217561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.217561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.207713 (E_RNA) where: Base-Base interactions energy: -304.102 where: short stacking energy: -107.705 Base-Backbone interact. energy: -0.120 local terms energy: -120.985414 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -378.093246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.093246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.637201 (E_RNA) where: Base-Base interactions energy: -284.832 where: short stacking energy: -102.226 Base-Backbone interact. energy: -0.450 local terms energy: -107.355078 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 14.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -597.894658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.894658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.037593 (E_RNA) where: Base-Base interactions energy: -428.585 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.005 local terms energy: -169.448189 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -585.887751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.887751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.998016 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.005 local terms energy: -148.813136 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -518.210818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.210818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.601770 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -140.611 Base-Backbone interact. energy: 0.780 local terms energy: -145.332235 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -537.846146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.846146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.418289 (E_RNA) where: Base-Base interactions energy: -394.146 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.808 local terms energy: -143.473515 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -504.985362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.985362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.154260 (E_RNA) where: Base-Base interactions energy: -364.939 where: short stacking energy: -130.664 Base-Backbone interact. energy: -0.827 local terms energy: -140.389022 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -487.839399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.839399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.288008 (E_RNA) where: Base-Base interactions energy: -354.605 where: short stacking energy: -134.842 Base-Backbone interact. energy: -1.490 local terms energy: -136.209306 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -478.300465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.300465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.844494 (E_RNA) where: Base-Base interactions energy: -356.893 where: short stacking energy: -132.471 Base-Backbone interact. energy: -0.446 local terms energy: -124.505223 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -414.584610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.584610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.090136 (E_RNA) where: Base-Base interactions energy: -305.759 where: short stacking energy: -109.546 Base-Backbone interact. energy: -1.277 local terms energy: -115.053984 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 7.506 (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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -389.779301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.779301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.640354 (E_RNA) where: Base-Base interactions energy: -281.021 where: short stacking energy: -105.441 Base-Backbone interact. energy: 0.715 local terms energy: -118.015901 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -409.983169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.983169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.992077 (E_RNA) where: Base-Base interactions energy: -311.956 where: short stacking energy: -103.271 Base-Backbone interact. energy: -0.041 local terms energy: -99.995243 where: bonds (distance) C4'-P energy: -8.580 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -598.391280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.391280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.577688 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.001 local terms energy: -161.717263 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -578.520859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.520859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.922378 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.001 local terms energy: -161.966089 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.260 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: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -519.151000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.151000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.604358 (E_RNA) where: Base-Base interactions energy: -375.968 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.314 local terms energy: -145.322234 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -544.946537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.946537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.410987 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -149.135 Base-Backbone interact. energy: -1.373 local terms energy: -149.498787 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -496.953675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.953675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.078853 (E_RNA) where: Base-Base interactions energy: -365.800 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.019 local terms energy: -133.259077 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -490.300820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.300820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.528131 (E_RNA) where: Base-Base interactions energy: -364.575 where: short stacking energy: -135.323 Base-Backbone interact. energy: -0.363 local terms energy: -126.590351 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -36.465 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: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -478.762412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.762412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.659291 (E_RNA) where: Base-Base interactions energy: -345.146 where: short stacking energy: -128.456 Base-Backbone interact. energy: -1.810 local terms energy: -135.703441 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -36.811 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: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -415.370254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.370254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.832681 (E_RNA) where: Base-Base interactions energy: -307.461 where: short stacking energy: -107.450 Base-Backbone interact. energy: -1.554 local terms energy: -113.817883 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -380.592837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.592837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.935525 (E_RNA) where: Base-Base interactions energy: -279.470 where: short stacking energy: -95.692 Base-Backbone interact. energy: -0.534 local terms energy: -109.931365 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 9.343 (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: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -417.511445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.511445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.111068 (E_RNA) where: Base-Base interactions energy: -313.949 where: short stacking energy: -111.927 Base-Backbone interact. energy: -0.305 local terms energy: -112.857070 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 9.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -588.493339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.493339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.749083 (E_RNA) where: Base-Base interactions energy: -422.402 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.003 local terms energy: -169.785377 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -595.367064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.367064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827769 (E_RNA) where: Base-Base interactions energy: -424.480 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.003 local terms energy: -171.592230 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -558.609998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.609998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.856614 (E_RNA) where: Base-Base interactions energy: -404.024 where: short stacking energy: -152.424 Base-Backbone interact. energy: 0.796 local terms energy: -155.629134 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -504.842635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.842635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.697565 (E_RNA) where: Base-Base interactions energy: -377.621 where: short stacking energy: -134.277 Base-Backbone interact. energy: -0.875 local terms energy: -134.201463 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 7.855 (S_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: 50 Temperature: 1.100000 Total energy: -494.807752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.807752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.930987 (E_RNA) where: Base-Base interactions energy: -367.005 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.638 local terms energy: -129.288353 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -36.858 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: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -495.326353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.326353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.104300 (E_RNA) where: Base-Base interactions energy: -361.807 where: short stacking energy: -123.441 Base-Backbone interact. energy: 0.246 local terms energy: -135.543211 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -456.005744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.005744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.485759 (E_RNA) where: Base-Base interactions energy: -344.669 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.979 local terms energy: -119.295285 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 8.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -403.632622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.632622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.144241 (E_RNA) where: Base-Base interactions energy: -283.725 where: short stacking energy: -100.064 Base-Backbone interact. energy: -0.453 local terms energy: -129.966372 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 10.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -439.941039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.941039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.403881 (E_RNA) where: Base-Base interactions energy: -337.008 where: short stacking energy: -118.160 Base-Backbone interact. energy: 0.635 local terms energy: -113.030954 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -377.220243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.220243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.782372 (E_RNA) where: Base-Base interactions energy: -286.236 where: short stacking energy: -100.613 Base-Backbone interact. energy: -0.613 local terms energy: -103.933060 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 13.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -594.292116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.292116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.384758 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.001 local terms energy: -164.939661 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -566.554703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.554703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.858065 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.293 local terms energy: -151.970451 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -41.770 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -578.749362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.749362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.879797 (E_RNA) where: Base-Base interactions energy: -426.861 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.001 local terms energy: -152.017797 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -511.156538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.156538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.282324 (E_RNA) where: Base-Base interactions energy: -371.309 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.270 local terms energy: -142.702732 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -489.725426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.725426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.666115 (E_RNA) where: Base-Base interactions energy: -357.807 where: short stacking energy: -124.552 Base-Backbone interact. energy: 0.897 local terms energy: -134.756272 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -477.354240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.354240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.460916 (E_RNA) where: Base-Base interactions energy: -342.615 where: short stacking energy: -122.196 Base-Backbone interact. energy: -0.759 local terms energy: -137.086940 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -472.773275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.773275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.646324 (E_RNA) where: Base-Base interactions energy: -353.458 where: short stacking energy: -127.443 Base-Backbone interact. energy: -0.176 local terms energy: -121.012209 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -417.120894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.120894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.502775 (E_RNA) where: Base-Base interactions energy: -292.927 where: short stacking energy: -105.493 Base-Backbone interact. energy: 0.208 local terms energy: -132.784155 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 8.382 (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: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -396.737015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.737015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.987866 (E_RNA) where: Base-Base interactions energy: -296.525 where: short stacking energy: -110.871 Base-Backbone interact. energy: 0.264 local terms energy: -112.726179 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 12.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -400.116177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.116177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.447580 (E_RNA) where: Base-Base interactions energy: -298.588 where: short stacking energy: -106.170 Base-Backbone interact. energy: -0.246 local terms energy: -108.613645 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 7.331 (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: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -561.326201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.561747 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -150.658 Base-Backbone interact. energy: -0.331 local terms energy: -151.980581 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -579.787506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.787506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.202250 (E_RNA) where: Base-Base interactions energy: -418.285 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.004 local terms energy: -161.913313 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.048 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: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -589.012193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.012193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615280 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.003 local terms energy: -169.878233 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -510.209820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.209820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.223587 (E_RNA) where: Base-Base interactions energy: -366.913 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.232 local terms energy: -146.079302 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -488.454296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.454296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.378932 (E_RNA) where: Base-Base interactions energy: -366.517 where: short stacking energy: -132.313 Base-Backbone interact. energy: -1.601 local terms energy: -124.477384 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 3.925 (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: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -497.812625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.812625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.953481 (E_RNA) where: Base-Base interactions energy: -373.890 where: short stacking energy: -136.584 Base-Backbone interact. energy: -0.047 local terms energy: -125.016919 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -463.292969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.292969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.028390 (E_RNA) where: Base-Base interactions energy: -345.096 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.073 local terms energy: -123.859142 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -426.938199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.938199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.048088 (E_RNA) where: Base-Base interactions energy: -317.291 where: short stacking energy: -117.121 Base-Backbone interact. energy: 1.037 local terms energy: -119.793934 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -427.019940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.019940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.090808 (E_RNA) where: Base-Base interactions energy: -319.559 where: short stacking energy: -120.412 Base-Backbone interact. energy: -0.675 local terms energy: -119.856366 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 13.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -354.156001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.156001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.407119 (E_RNA) where: Base-Base interactions energy: -275.039 where: short stacking energy: -104.950 Base-Backbone interact. energy: 1.074 local terms energy: -98.442523 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 18.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -563.461797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.461797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.835957 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -160.394 Base-Backbone interact. energy: 1.009 local terms energy: -147.711151 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -586.624173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.624173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819119 (E_RNA) where: Base-Base interactions energy: -420.348 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.001 local terms energy: -166.470008 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -583.006335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.006335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.369598 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.041 local terms energy: -166.584291 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -504.197901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.197901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.807230 (E_RNA) where: Base-Base interactions energy: -373.497 where: short stacking energy: -131.621 Base-Backbone interact. energy: -0.439 local terms energy: -130.872013 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -499.903792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.903792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.619112 (E_RNA) where: Base-Base interactions energy: -361.119 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.776 local terms energy: -144.449289 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -499.715035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.715035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.014486 (E_RNA) where: Base-Base interactions energy: -364.716 where: short stacking energy: -130.407 Base-Backbone interact. energy: 0.011 local terms energy: -136.309800 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -472.020519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.020519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.605721 (E_RNA) where: Base-Base interactions energy: -349.749 where: short stacking energy: -129.545 Base-Backbone interact. energy: -2.558 local terms energy: -123.299434 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -429.985092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.985092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.778337 (E_RNA) where: Base-Base interactions energy: -321.017 where: short stacking energy: -109.079 Base-Backbone interact. energy: -0.416 local terms energy: -116.345066 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -413.457176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.457176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.121336 (E_RNA) where: Base-Base interactions energy: -317.816 where: short stacking energy: -114.487 Base-Backbone interact. energy: 2.034 local terms energy: -107.605698 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 9.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -372.377727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.377727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.418242 (E_RNA) where: Base-Base interactions energy: -272.567 where: short stacking energy: -105.459 Base-Backbone interact. energy: -0.366 local terms energy: -109.485615 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 10.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -592.106812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.106812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293716 (E_RNA) where: Base-Base interactions energy: -427.782 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.122 local terms energy: -164.389474 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -550.210909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.210909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.859792 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -158.937 Base-Backbone interact. energy: -1.004 local terms energy: -142.990788 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -570.165378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.489066 (E_RNA) where: Base-Base interactions energy: -418.045 where: short stacking energy: -154.295 Base-Backbone interact. energy: 0.141 local terms energy: -152.585962 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.664 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -517.225198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.225198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.526767 (E_RNA) where: Base-Base interactions energy: -368.276 where: short stacking energy: -144.766 Base-Backbone interact. energy: -0.580 local terms energy: -150.670661 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -513.845391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.845391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.679032 (E_RNA) where: Base-Base interactions energy: -379.890 where: short stacking energy: -133.216 Base-Backbone interact. energy: 2.576 local terms energy: -137.365008 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -40.496 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -486.536546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.536546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713256 (E_RNA) where: Base-Base interactions energy: -356.830 where: short stacking energy: -135.111 Base-Backbone interact. energy: -0.885 local terms energy: -131.800629 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 2.177 (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: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -478.782967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.782967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.510855 (E_RNA) where: Base-Base interactions energy: -371.346 where: short stacking energy: -140.339 Base-Backbone interact. energy: 0.628 local terms energy: -115.793193 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -450.559081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.559081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.269854 (E_RNA) where: Base-Base interactions energy: -336.166 where: short stacking energy: -114.269 Base-Backbone interact. energy: -0.481 local terms energy: -121.623338 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 7.711 (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: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -400.001733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.001733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.664242 (E_RNA) where: Base-Base interactions energy: -291.270 where: short stacking energy: -106.097 Base-Backbone interact. energy: 1.964 local terms energy: -117.357628 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 6.663 (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: 54 Temperature: 1.350000 Total energy: -367.044091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.044091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.486288 (E_RNA) where: Base-Base interactions energy: -280.696 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.342 local terms energy: -95.448611 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 9.442 (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: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -595.158416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.158416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309648 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.122 local terms energy: -167.146040 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -48.976 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: 55 Temperature: 0.950000 Total energy: -586.565952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.772605 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.000 local terms energy: -166.677116 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -47.792 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: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -541.574926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.574926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.585730 (E_RNA) where: Base-Base interactions energy: -386.502 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.272 local terms energy: -155.812407 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -523.660752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.660752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.526181 (E_RNA) where: Base-Base interactions energy: -370.015 where: short stacking energy: -140.587 Base-Backbone interact. energy: -0.776 local terms energy: -153.735063 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -506.953002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.953002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.836171 (E_RNA) where: Base-Base interactions energy: -366.741 where: short stacking energy: -134.725 Base-Backbone interact. energy: 1.970 local terms energy: -145.065439 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -477.409741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.409741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.573942 (E_RNA) where: Base-Base interactions energy: -354.210 where: short stacking energy: -132.091 Base-Backbone interact. energy: -2.088 local terms energy: -129.640283 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -484.432890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.432890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.759804 (E_RNA) where: Base-Base interactions energy: -362.691 where: short stacking energy: -126.181 Base-Backbone interact. energy: 1.531 local terms energy: -124.600208 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -401.910052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.910052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.219761 (E_RNA) where: Base-Base interactions energy: -294.597 where: short stacking energy: -94.762 Base-Backbone interact. energy: -0.997 local terms energy: -116.624952 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 10.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -403.500217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.500217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.086478 (E_RNA) where: Base-Base interactions energy: -304.796 where: short stacking energy: -115.078 Base-Backbone interact. energy: 1.324 local terms energy: -107.614570 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -373.944531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.944531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.160389 (E_RNA) where: Base-Base interactions energy: -270.570 where: short stacking energy: -91.295 Base-Backbone interact. energy: -0.100 local terms energy: -114.490520 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 11.216 (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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -587.190735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.360415 (E_RNA) where: Base-Base interactions energy: -430.163 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.001 local terms energy: -157.221278 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -580.965586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.965586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.014877 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.001 local terms energy: -148.437773 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -527.748051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.748051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.787244 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -135.319 Base-Backbone interact. energy: 1.332 local terms energy: -142.221751 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -36.773 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: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -546.025909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.025909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.671743 (E_RNA) where: Base-Base interactions energy: -394.784 where: short stacking energy: -149.200 Base-Backbone interact. energy: -1.317 local terms energy: -150.571276 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -486.383624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.383624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.277503 (E_RNA) where: Base-Base interactions energy: -361.596 where: short stacking energy: -136.787 Base-Backbone interact. energy: -1.490 local terms energy: -128.197495 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -492.670161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.670161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.032580 (E_RNA) where: Base-Base interactions energy: -346.941 where: short stacking energy: -129.985 Base-Backbone interact. energy: -0.749 local terms energy: -146.342363 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -37.002 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: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -479.552435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.552435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.804005 (E_RNA) where: Base-Base interactions energy: -356.633 where: short stacking energy: -124.505 Base-Backbone interact. energy: 0.423 local terms energy: -132.594273 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -398.315304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.315304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.956152 (E_RNA) where: Base-Base interactions energy: -298.946 where: short stacking energy: -100.166 Base-Backbone interact. energy: -0.466 local terms energy: -112.544078 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 13.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -403.807901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.807901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.715899 (E_RNA) where: Base-Base interactions energy: -289.443 where: short stacking energy: -99.796 Base-Backbone interact. energy: -1.622 local terms energy: -116.651177 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -378.242893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.242893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.380767 (E_RNA) where: Base-Base interactions energy: -286.247 where: short stacking energy: -103.345 Base-Backbone interact. energy: 0.621 local terms energy: -111.754579 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 19.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -596.694297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.694297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.754300 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.486 local terms energy: -164.431457 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -592.147206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.147206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677523 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.007 local terms energy: -170.179980 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -51.389 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -515.424414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.424414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.930488 (E_RNA) where: Base-Base interactions energy: -385.319 where: short stacking energy: -143.608 Base-Backbone interact. energy: 0.795 local terms energy: -134.407004 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -539.170259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.170259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.001823 (E_RNA) where: Base-Base interactions energy: -394.606 where: short stacking energy: -137.526 Base-Backbone interact. energy: -1.047 local terms energy: -145.964566 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -475.691354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.691354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.062164 (E_RNA) where: Base-Base interactions energy: -357.058 where: short stacking energy: -133.266 Base-Backbone interact. energy: -1.045 local terms energy: -122.072525 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -498.305188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.305188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.921434 (E_RNA) where: Base-Base interactions energy: -369.257 where: short stacking energy: -130.143 Base-Backbone interact. energy: 0.872 local terms energy: -133.535833 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -484.003437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.003437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.888611 (E_RNA) where: Base-Base interactions energy: -362.415 where: short stacking energy: -127.034 Base-Backbone interact. energy: 4.351 local terms energy: -126.824612 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -422.504793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.504793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.930525 (E_RNA) where: Base-Base interactions energy: -323.182 where: short stacking energy: -116.088 Base-Backbone interact. energy: -0.773 local terms energy: -109.976251 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 11.426 (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: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -388.479181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.479181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.434313 (E_RNA) where: Base-Base interactions energy: -298.089 where: short stacking energy: -98.131 Base-Backbone interact. energy: -0.846 local terms energy: -102.499472 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -10.571 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 12.955 (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: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -377.822820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.822820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.054272 (E_RNA) where: Base-Base interactions energy: -275.357 where: short stacking energy: -106.381 Base-Backbone interact. energy: 1.918 local terms energy: -113.615409 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -589.041687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.041687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.328758 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.000 local terms energy: -166.821990 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -589.923743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.491250 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.004 local terms energy: -164.326707 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.295 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: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -552.311469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.311469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.697603 (E_RNA) where: Base-Base interactions energy: -402.354 where: short stacking energy: -150.723 Base-Backbone interact. energy: 0.861 local terms energy: -152.413682 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -521.058569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.058569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.995867 (E_RNA) where: Base-Base interactions energy: -378.643 where: short stacking energy: -139.394 Base-Backbone interact. energy: -0.460 local terms energy: -143.893315 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -40.858 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -525.396114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.396114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.593394 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -138.031 Base-Backbone interact. energy: -0.505 local terms energy: -141.450650 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -40.807 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -484.403201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.403201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.494866 (E_RNA) where: Base-Base interactions energy: -356.951 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.625 local terms energy: -136.718568 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -510.230554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.230554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.907720 (E_RNA) where: Base-Base interactions energy: -376.988 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.596 local terms energy: -133.323650 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -37.342 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -423.048356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.048356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.142656 (E_RNA) where: Base-Base interactions energy: -314.436 where: short stacking energy: -111.263 Base-Backbone interact. energy: -0.138 local terms energy: -117.568549 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -392.980339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.980339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.073132 (E_RNA) where: Base-Base interactions energy: -284.565 where: short stacking energy: -101.648 Base-Backbone interact. energy: 0.006 local terms energy: -115.513895 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -352.146743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.146743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.716972 (E_RNA) where: Base-Base interactions energy: -279.523 where: short stacking energy: -99.004 Base-Backbone interact. energy: 0.427 local terms energy: -88.620523 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 15.570 (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: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -588.610246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.320804 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.001 local terms energy: -160.733297 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -588.334946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.334946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416979 (E_RNA) where: Base-Base interactions energy: -420.687 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.003 local terms energy: -167.726733 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -50.840 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: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -543.330671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.330671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.621634 (E_RNA) where: Base-Base interactions energy: -392.296 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.543 local terms energy: -151.217619 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -529.901343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.901343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.578298 (E_RNA) where: Base-Base interactions energy: -385.277 where: short stacking energy: -139.530 Base-Backbone interact. energy: -0.746 local terms energy: -144.555453 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -518.178564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.178564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.897071 (E_RNA) where: Base-Base interactions energy: -386.744 where: short stacking energy: -141.599 Base-Backbone interact. energy: 1.784 local terms energy: -133.937478 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -513.243928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.243928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.977897 (E_RNA) where: Base-Base interactions energy: -380.867 where: short stacking energy: -141.258 Base-Backbone interact. energy: -0.717 local terms energy: -134.394487 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -468.593239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.593239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.604418 (E_RNA) where: Base-Base interactions energy: -350.469 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.247 local terms energy: -129.399231 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -399.511336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.511336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.668230 (E_RNA) where: Base-Base interactions energy: -291.827 where: short stacking energy: -104.780 Base-Backbone interact. energy: -0.058 local terms energy: -118.783229 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 11.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -417.258128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.258128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.153092 (E_RNA) where: Base-Base interactions energy: -303.667 where: short stacking energy: -107.687 Base-Backbone interact. energy: -0.446 local terms energy: -121.040154 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -393.925229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.925229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.941479 (E_RNA) where: Base-Base interactions energy: -303.446 where: short stacking energy: -101.499 Base-Backbone interact. energy: -0.344 local terms energy: -98.895224 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -589.094787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.094787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155289 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.000 local terms energy: -163.874960 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -582.240795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.654434 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.000 local terms energy: -155.488990 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -549.906525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.906525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.127527 (E_RNA) where: Base-Base interactions energy: -405.705 where: short stacking energy: -150.555 Base-Backbone interact. energy: -1.002 local terms energy: -145.187148 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -528.872964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.872964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.063643 (E_RNA) where: Base-Base interactions energy: -387.505 where: short stacking energy: -136.346 Base-Backbone interact. energy: -0.661 local terms energy: -141.897590 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -518.026926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.026926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.470617 (E_RNA) where: Base-Base interactions energy: -372.824 where: short stacking energy: -134.710 Base-Backbone interact. energy: -1.308 local terms energy: -145.338679 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -38.800 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: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -510.807171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.807171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.527412 (E_RNA) where: Base-Base interactions energy: -370.607 where: short stacking energy: -131.252 Base-Backbone interact. energy: 0.706 local terms energy: -141.626548 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -431.044195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.044195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.571670 (E_RNA) where: Base-Base interactions energy: -335.169 where: short stacking energy: -118.762 Base-Backbone interact. energy: -0.072 local terms energy: -108.330877 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 12.527 (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: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -464.775908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.775908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.151177 (E_RNA) where: Base-Base interactions energy: -346.145 where: short stacking energy: -129.693 Base-Backbone interact. energy: -1.382 local terms energy: -124.624742 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -430.105792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.105792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.490988 (E_RNA) where: Base-Base interactions energy: -324.801 where: short stacking energy: -122.988 Base-Backbone interact. energy: 1.158 local terms energy: -116.860717 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 10.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -385.061810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.061810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.554082 (E_RNA) where: Base-Base interactions energy: -288.211 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.310 local terms energy: -110.033496 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 13.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -585.382624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.382624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.541554 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.175 local terms energy: -164.927717 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.462 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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -599.128286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.128286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.397869 (E_RNA) where: Base-Base interactions energy: -433.051 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.123 local terms energy: -166.440333 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -548.038475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.038475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.374112 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -150.359 Base-Backbone interact. energy: 0.184 local terms energy: -152.854821 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -520.188413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.188413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.233994 (E_RNA) where: Base-Base interactions energy: -378.671 where: short stacking energy: -136.650 Base-Backbone interact. energy: -1.052 local terms energy: -141.511212 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -35.494 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -537.693779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.693779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.449799 (E_RNA) where: Base-Base interactions energy: -396.065 where: short stacking energy: -147.337 Base-Backbone interact. energy: 0.270 local terms energy: -143.654777 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -498.112119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.112119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.096910 (E_RNA) where: Base-Base interactions energy: -370.866 where: short stacking energy: -134.202 Base-Backbone interact. energy: -1.023 local terms energy: -129.207676 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -400.635862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.635862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.711341 (E_RNA) where: Base-Base interactions energy: -298.321 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.850 local terms energy: -110.540667 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -414.892785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.892785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.189330 (E_RNA) where: Base-Base interactions energy: -309.680 where: short stacking energy: -104.254 Base-Backbone interact. energy: 1.661 local terms energy: -117.470900 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -458.769295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.769295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.271175 (E_RNA) where: Base-Base interactions energy: -334.022 where: short stacking energy: -122.233 Base-Backbone interact. energy: -1.325 local terms energy: -131.923521 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 8.502 (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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -381.252881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.252881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.060374 (E_RNA) where: Base-Base interactions energy: -288.106 where: short stacking energy: -104.427 Base-Backbone interact. energy: 0.888 local terms energy: -101.842558 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -592.885172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.037116 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.000 local terms energy: -164.811877 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -589.566993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.793325 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.016 local terms energy: -156.819028 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -555.145269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.145269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.585587 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.441 local terms energy: -145.479342 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -535.339714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.339714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.766490 (E_RNA) where: Base-Base interactions energy: -401.484 where: short stacking energy: -149.807 Base-Backbone interact. energy: 8.455 local terms energy: -142.737353 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -499.889139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.889139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.106288 (E_RNA) where: Base-Base interactions energy: -366.980 where: short stacking energy: -139.255 Base-Backbone interact. energy: -0.457 local terms energy: -138.669282 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 6.217 (S_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: 62 Temperature: 1.150000 Total energy: -517.601409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.601409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.756411 (E_RNA) where: Base-Base interactions energy: -389.960 where: short stacking energy: -139.465 Base-Backbone interact. energy: -1.534 local terms energy: -128.262688 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -444.693646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.693646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.434112 (E_RNA) where: Base-Base interactions energy: -326.184 where: short stacking energy: -119.349 Base-Backbone interact. energy: -0.152 local terms energy: -125.098167 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -408.135718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.135718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.882183 (E_RNA) where: Base-Base interactions energy: -297.350 where: short stacking energy: -109.650 Base-Backbone interact. energy: -0.345 local terms energy: -121.188132 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 10.746 (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: 62 Temperature: 1.300000 Total energy: -450.199853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.199853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.997156 (E_RNA) where: Base-Base interactions energy: -320.751 where: short stacking energy: -116.779 Base-Backbone interact. energy: -1.316 local terms energy: -131.930191 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 3.797 (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: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -405.644286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.644286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.308418 (E_RNA) where: Base-Base interactions energy: -290.708 where: short stacking energy: -113.942 Base-Backbone interact. energy: -0.662 local terms energy: -122.938267 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 8.664 (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: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -589.593756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.593756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.755382 (E_RNA) where: Base-Base interactions energy: -421.097 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.001 local terms energy: -169.549417 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -583.841311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.841311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.066375 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.143 local terms energy: -159.203831 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -543.367813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.367813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.813688 (E_RNA) where: Base-Base interactions energy: -401.824 where: short stacking energy: -148.048 Base-Backbone interact. energy: 1.884 local terms energy: -143.893575 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -514.523255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.523255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.717871 (E_RNA) where: Base-Base interactions energy: -371.028 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.640 local terms energy: -147.049962 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -39.777 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -542.143667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.143667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.279624 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -146.067 Base-Backbone interact. energy: -0.480 local terms energy: -142.651380 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -37.090 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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -522.672373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.672373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.836681 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -140.038 Base-Backbone interact. energy: 0.270 local terms energy: -139.569952 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -38.272 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: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -448.186131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.186131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.775275 (E_RNA) where: Base-Base interactions energy: -324.989 where: short stacking energy: -121.166 Base-Backbone interact. energy: 4.412 local terms energy: -134.199238 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -27.958 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: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -453.746429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.746429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.615500 (E_RNA) where: Base-Base interactions energy: -351.753 where: short stacking energy: -131.202 Base-Backbone interact. energy: -1.370 local terms energy: -111.603750 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -410.714027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.714027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.808419 (E_RNA) where: Base-Base interactions energy: -313.064 where: short stacking energy: -104.029 Base-Backbone interact. energy: -1.339 local terms energy: -102.405134 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -391.527244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.527244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.139120 (E_RNA) where: Base-Base interactions energy: -284.902 where: short stacking energy: -107.069 Base-Backbone interact. energy: -1.074 local terms energy: -120.163132 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 14.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -591.945893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.945893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.155708 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.003 local terms energy: -165.014062 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -572.831866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.831866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.269603 (E_RNA) where: Base-Base interactions energy: -424.100 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.051 local terms energy: -153.618628 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -542.682142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.682142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.937333 (E_RNA) where: Base-Base interactions energy: -396.060 where: short stacking energy: -144.405 Base-Backbone interact. energy: -0.533 local terms energy: -146.343809 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -523.178229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.178229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.212415 (E_RNA) where: Base-Base interactions energy: -383.730 where: short stacking energy: -138.692 Base-Backbone interact. energy: -0.206 local terms energy: -141.276671 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -532.129450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.129450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.157464 (E_RNA) where: Base-Base interactions energy: -380.473 where: short stacking energy: -136.410 Base-Backbone interact. energy: 0.744 local terms energy: -153.428992 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -526.243874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.243874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.060118 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -146.032 Base-Backbone interact. energy: 0.624 local terms energy: -137.828832 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -466.391154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.391154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.276033 (E_RNA) where: Base-Base interactions energy: -334.319 where: short stacking energy: -127.645 Base-Backbone interact. energy: -2.617 local terms energy: -134.481753 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -435.106022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.106022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.241545 (E_RNA) where: Base-Base interactions energy: -327.281 where: short stacking energy: -114.717 Base-Backbone interact. energy: -0.755 local terms energy: -114.861720 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -389.635640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.635640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.854185 (E_RNA) where: Base-Base interactions energy: -282.618 where: short stacking energy: -104.616 Base-Backbone interact. energy: -1.042 local terms energy: -118.194640 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 12.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -417.680753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.680753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.771981 (E_RNA) where: Base-Base interactions energy: -307.452 where: short stacking energy: -106.584 Base-Backbone interact. energy: 1.188 local terms energy: -117.507401 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. 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: -598.387783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.387783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.433089 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.001 local terms energy: -165.924392 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.795 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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -586.404762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.404762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.590131 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.158 local terms energy: -156.553834 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -543.449808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.449808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.287295 (E_RNA) where: Base-Base interactions energy: -395.114 where: short stacking energy: -142.963 Base-Backbone interact. energy: 3.218 local terms energy: -152.531060 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -517.301442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.301442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.775664 (E_RNA) where: Base-Base interactions energy: -379.096 where: short stacking energy: -137.931 Base-Backbone interact. energy: 0.408 local terms energy: -140.087056 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -536.634733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.634733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.998699 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -151.313 Base-Backbone interact. energy: -0.510 local terms energy: -136.493617 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -38.424 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: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -525.851850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.851850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.425312 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.843 local terms energy: -131.298008 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -36.860 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -462.520291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.520291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.181479 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -125.410 Base-Backbone interact. energy: -1.104 local terms energy: -130.131747 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 8.661 (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: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -431.134706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.134706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.611107 (E_RNA) where: Base-Base interactions energy: -323.020 where: short stacking energy: -109.682 Base-Backbone interact. energy: -0.271 local terms energy: -116.319665 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -440.308565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.308565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.549267 (E_RNA) where: Base-Base interactions energy: -330.023 where: short stacking energy: -107.317 Base-Backbone interact. energy: 0.616 local terms energy: -115.142102 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 4.241 (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: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -399.998840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.998840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.944611 (E_RNA) where: Base-Base interactions energy: -295.711 where: short stacking energy: -102.206 Base-Backbone interact. energy: -0.245 local terms energy: -110.988001 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -585.748968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.748968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.880901 (E_RNA) where: Base-Base interactions energy: -427.116 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.016 local terms energy: -158.749094 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -586.882568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.882568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053665 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.004 local terms energy: -166.412290 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -49.947 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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -538.419995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.419995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.011032 (E_RNA) where: Base-Base interactions energy: -392.847 where: short stacking energy: -143.139 Base-Backbone interact. energy: 0.004 local terms energy: -146.376100 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -529.973065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.973065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.116795 (E_RNA) where: Base-Base interactions energy: -392.554 where: short stacking energy: -136.619 Base-Backbone interact. energy: 3.346 local terms energy: -142.908673 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -36.696 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -531.880091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.880091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.218839 (E_RNA) where: Base-Base interactions energy: -389.129 where: short stacking energy: -140.452 Base-Backbone interact. energy: 1.240 local terms energy: -145.329559 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -526.351400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.351400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.634555 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -139.874 Base-Backbone interact. energy: -1.023 local terms energy: -133.388011 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -37.625 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: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -467.376504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.376504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.604271 (E_RNA) where: Base-Base interactions energy: -350.935 where: short stacking energy: -136.260 Base-Backbone interact. energy: -1.044 local terms energy: -120.640728 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -417.956302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.956302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.859144 (E_RNA) where: Base-Base interactions energy: -299.903 where: short stacking energy: -107.863 Base-Backbone interact. energy: -2.296 local terms energy: -124.659889 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -426.894834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.894834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.411268 (E_RNA) where: Base-Base interactions energy: -327.066 where: short stacking energy: -107.739 Base-Backbone interact. energy: 1.801 local terms energy: -105.146235 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -454.631135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.631135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.043927 (E_RNA) where: Base-Base interactions energy: -332.751 where: short stacking energy: -106.791 Base-Backbone interact. energy: -0.013 local terms energy: -124.280074 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -33.411 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: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -586.264897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.264897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.455758 (E_RNA) where: Base-Base interactions energy: -430.910 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.001 local terms energy: -155.544953 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -47.892 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -584.570018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.570018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.855423 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.002 local terms energy: -157.357933 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -553.302201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.302201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.082398 (E_RNA) where: Base-Base interactions energy: -405.040 where: short stacking energy: -147.729 Base-Backbone interact. energy: -1.666 local terms energy: -147.912324 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -545.066405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.066405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.525380 (E_RNA) where: Base-Base interactions energy: -408.192 where: short stacking energy: -154.289 Base-Backbone interact. energy: 1.795 local terms energy: -139.128555 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -531.160909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.160909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.471992 (E_RNA) where: Base-Base interactions energy: -382.470 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.510 local terms energy: -149.491963 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -515.666078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.666078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.624257 (E_RNA) where: Base-Base interactions energy: -386.568 where: short stacking energy: -145.439 Base-Backbone interact. energy: 0.137 local terms energy: -130.192323 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -472.932309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.932309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.260689 (E_RNA) where: Base-Base interactions energy: -339.071 where: short stacking energy: -128.520 Base-Backbone interact. energy: -0.616 local terms energy: -139.573756 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -450.403750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.403750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.478928 (E_RNA) where: Base-Base interactions energy: -329.526 where: short stacking energy: -114.770 Base-Backbone interact. energy: -1.248 local terms energy: -121.704394 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -398.771373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.771373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.639924 (E_RNA) where: Base-Base interactions energy: -303.205 where: short stacking energy: -106.360 Base-Backbone interact. energy: -0.970 local terms energy: -105.465003 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 10.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -456.178631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.178631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.073657 (E_RNA) where: Base-Base interactions energy: -339.769 where: short stacking energy: -132.160 Base-Backbone interact. energy: 0.596 local terms energy: -120.900281 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -40.965 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: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -587.115891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.115891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408333 (E_RNA) where: Base-Base interactions energy: -431.016 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.001 local terms energy: -156.390469 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -585.597636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.597636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.125755 (E_RNA) where: Base-Base interactions energy: -430.103 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.160 local terms energy: -155.862302 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -548.321521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.321521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.577709 (E_RNA) where: Base-Base interactions energy: -400.883 where: short stacking energy: -140.080 Base-Backbone interact. energy: 1.074 local terms energy: -151.778125 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -552.890224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.890224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395230 (E_RNA) where: Base-Base interactions energy: -409.124 where: short stacking energy: -147.501 Base-Backbone interact. energy: 1.955 local terms energy: -146.226394 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -38.353 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -521.440116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.440116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.273228 (E_RNA) where: Base-Base interactions energy: -386.891 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.206 local terms energy: -135.176374 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -504.335908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.335908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.360777 (E_RNA) where: Base-Base interactions energy: -372.495 where: short stacking energy: -136.430 Base-Backbone interact. energy: -0.006 local terms energy: -133.859365 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -474.849073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.849073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.950119 (E_RNA) where: Base-Base interactions energy: -355.027 where: short stacking energy: -130.464 Base-Backbone interact. energy: -0.846 local terms energy: -123.077941 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -473.383705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.383705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.565393 (E_RNA) where: Base-Base interactions energy: -358.583 where: short stacking energy: -134.300 Base-Backbone interact. energy: 2.220 local terms energy: -119.201724 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -490.036374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.036374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.380134 (E_RNA) where: Base-Base interactions energy: -359.119 where: short stacking energy: -124.197 Base-Backbone interact. energy: 0.066 local terms energy: -132.327446 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -373.447151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.447151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.070683 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -103.955 Base-Backbone interact. energy: -0.355 local terms energy: -108.452269 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 16.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -589.748656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.748656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.049300 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.001 local terms energy: -159.182122 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -584.181795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.181795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.421312 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.002 local terms energy: -154.522513 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -533.296277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.296277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.879335 (E_RNA) where: Base-Base interactions energy: -391.528 where: short stacking energy: -143.300 Base-Backbone interact. energy: -0.899 local terms energy: -141.722000 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -543.369461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.369461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.812660 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.335 local terms energy: -146.356159 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -36.800 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: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -536.918135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.918135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.317961 (E_RNA) where: Base-Base interactions energy: -393.379 where: short stacking energy: -144.742 Base-Backbone interact. energy: 4.299 local terms energy: -148.238567 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -41.288 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: 69 Temperature: 1.150000 Total energy: -497.333515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.333515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.423779 (E_RNA) where: Base-Base interactions energy: -359.912 where: short stacking energy: -130.262 Base-Backbone interact. energy: -0.298 local terms energy: -143.356522 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -506.345731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.345731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.940574 (E_RNA) where: Base-Base interactions energy: -370.210 where: short stacking energy: -134.104 Base-Backbone interact. energy: 0.605 local terms energy: -140.336180 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -479.748240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.748240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.603627 (E_RNA) where: Base-Base interactions energy: -349.284 where: short stacking energy: -120.757 Base-Backbone interact. energy: -0.119 local terms energy: -132.200463 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -37.398 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: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -484.695399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.695399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.811316 (E_RNA) where: Base-Base interactions energy: -364.095 where: short stacking energy: -137.212 Base-Backbone interact. energy: 1.963 local terms energy: -124.679349 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -39.030 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: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -381.165262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.165262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.725337 (E_RNA) where: Base-Base interactions energy: -283.483 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.730 local terms energy: -113.512667 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 16.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -600.392444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.392444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.628954 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.001 local terms energy: -164.625437 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -582.421701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.421701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.755451 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.014 local terms energy: -164.338101 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -548.586696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.586696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.143315 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -142.158 Base-Backbone interact. energy: 1.106 local terms energy: -152.598714 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -37.354 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: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -534.396479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.396479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.889996 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -139.281 Base-Backbone interact. energy: 2.236 local terms energy: -143.447526 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -500.461039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.461039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.158370 (E_RNA) where: Base-Base interactions energy: -372.568 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.664 local terms energy: -130.925678 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -524.979423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.979423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.575628 (E_RNA) where: Base-Base interactions energy: -375.499 where: short stacking energy: -138.232 Base-Backbone interact. energy: 1.601 local terms energy: -153.677835 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -488.884624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.884624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.736993 (E_RNA) where: Base-Base interactions energy: -360.024 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.239 local terms energy: -131.473735 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -35.801 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: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -489.038305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.038305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.786681 (E_RNA) where: Base-Base interactions energy: -347.304 where: short stacking energy: -124.299 Base-Backbone interact. energy: -0.245 local terms energy: -143.237333 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -503.125320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.125320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.416140 (E_RNA) where: Base-Base interactions energy: -372.683 where: short stacking energy: -139.497 Base-Backbone interact. energy: 0.745 local terms energy: -132.478184 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -377.016683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.016683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.281183 (E_RNA) where: Base-Base interactions energy: -272.666 where: short stacking energy: -95.734 Base-Backbone interact. energy: -1.004 local terms energy: -118.662272 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 13.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -583.634037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.634037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.102812 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.001 local terms energy: -156.361914 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.302 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: 71 Temperature: 0.950000 Total energy: -584.882683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.882683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.926285 (E_RNA) where: Base-Base interactions energy: -421.227 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.220 local terms energy: -163.479555 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -51.305 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: 71 Temperature: 1.000000 Total energy: -549.898924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.234536 (E_RNA) where: Base-Base interactions energy: -405.079 where: short stacking energy: -145.509 Base-Backbone interact. energy: 0.859 local terms energy: -146.013982 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -42.772 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: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -544.066139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.066139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.585941 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -152.981 Base-Backbone interact. energy: 2.620 local terms energy: -143.213433 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -39.077 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -502.856108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.856108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.356596 (E_RNA) where: Base-Base interactions energy: -367.781 where: short stacking energy: -131.912 Base-Backbone interact. energy: -0.358 local terms energy: -137.217661 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -518.617405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.617405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.155234 (E_RNA) where: Base-Base interactions energy: -392.223 where: short stacking energy: -143.185 Base-Backbone interact. energy: 0.064 local terms energy: -126.995937 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -486.949880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.949880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.537040 (E_RNA) where: Base-Base interactions energy: -355.725 where: short stacking energy: -126.166 Base-Backbone interact. energy: 0.314 local terms energy: -133.125861 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -504.767069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.767069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.294569 (E_RNA) where: Base-Base interactions energy: -365.323 where: short stacking energy: -137.057 Base-Backbone interact. energy: -0.219 local terms energy: -142.752198 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -479.659899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.659899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.969875 (E_RNA) where: Base-Base interactions energy: -350.169 where: short stacking energy: -127.290 Base-Backbone interact. energy: -0.391 local terms energy: -133.409531 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -361.343196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.343196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.884716 (E_RNA) where: Base-Base interactions energy: -267.419 where: short stacking energy: -102.063 Base-Backbone interact. energy: -1.368 local terms energy: -109.098150 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 14.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -595.884352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.286091 (E_RNA) where: Base-Base interactions energy: -425.584 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.128 local terms energy: -170.574420 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -51.452 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: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -580.004111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.004111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306839 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.318 local terms energy: -153.009366 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -51.304 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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -549.201647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.201647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.639214 (E_RNA) where: Base-Base interactions energy: -409.318 where: short stacking energy: -152.637 Base-Backbone interact. energy: -1.169 local terms energy: -139.152310 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -41.734 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: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -538.527438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.527438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.353776 (E_RNA) where: Base-Base interactions energy: -383.762 where: short stacking energy: -141.512 Base-Backbone interact. energy: -2.176 local terms energy: -154.415559 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -39.560 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: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -525.369611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.369611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.634484 (E_RNA) where: Base-Base interactions energy: -390.205 where: short stacking energy: -147.435 Base-Backbone interact. energy: 0.188 local terms energy: -136.617219 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -490.155513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.155513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.789624 (E_RNA) where: Base-Base interactions energy: -368.348 where: short stacking energy: -133.403 Base-Backbone interact. energy: -0.106 local terms energy: -122.391965 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -518.414803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.414803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.066135 (E_RNA) where: Base-Base interactions energy: -388.535 where: short stacking energy: -144.919 Base-Backbone interact. energy: 0.899 local terms energy: -131.430042 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -38.189 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: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -467.437186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.437186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.119864 (E_RNA) where: Base-Base interactions energy: -338.738 where: short stacking energy: -126.898 Base-Backbone interact. energy: -1.138 local terms energy: -131.244818 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -475.434219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.434219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.696731 (E_RNA) where: Base-Base interactions energy: -349.267 where: short stacking energy: -125.236 Base-Backbone interact. energy: -0.635 local terms energy: -129.794988 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -373.555891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.555891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.958749 (E_RNA) where: Base-Base interactions energy: -278.742 where: short stacking energy: -113.286 Base-Backbone interact. energy: -0.735 local terms energy: -108.483129 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -10.542 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 14.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -591.075479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.075479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.194344 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.013 local terms energy: -168.560429 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -578.169152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.169152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.409792 (E_RNA) where: Base-Base interactions energy: -409.961 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.002 local terms energy: -168.447159 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -564.475245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.475245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.857616 (E_RNA) where: Base-Base interactions energy: -419.873 where: short stacking energy: -153.687 Base-Backbone interact. energy: 1.810 local terms energy: -146.794744 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -539.139514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.139514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.562034 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -149.848 Base-Backbone interact. energy: 1.157 local terms energy: -139.224674 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -526.348793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.348793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.131438 (E_RNA) where: Base-Base interactions energy: -385.595 where: short stacking energy: -149.702 Base-Backbone interact. energy: 0.302 local terms energy: -141.838391 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -531.273324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.273324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.671976 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -147.735 Base-Backbone interact. energy: 6.632 local terms energy: -139.552583 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -480.616022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.616022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.385096 (E_RNA) where: Base-Base interactions energy: -359.653 where: short stacking energy: -134.505 Base-Backbone interact. energy: -1.224 local terms energy: -123.544749 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -474.068844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.068844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.093165 (E_RNA) where: Base-Base interactions energy: -358.090 where: short stacking energy: -122.642 Base-Backbone interact. energy: 8.726 local terms energy: -127.728586 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -459.424250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.424250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.917295 (E_RNA) where: Base-Base interactions energy: -336.329 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.631 local terms energy: -125.957614 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -365.118237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.118237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.223774 (E_RNA) where: Base-Base interactions energy: -271.557 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.341 local terms energy: -110.744433 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 16.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -578.981493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.981493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.468784 (E_RNA) where: Base-Base interactions energy: -425.209 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.304 local terms energy: -153.956480 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -51.564 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: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -574.431609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.431609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.533566 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.004 local terms energy: -155.805922 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -552.940435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.940435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273026 (E_RNA) where: Base-Base interactions energy: -411.745 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.499 local terms energy: -141.028973 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -38.689 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -538.648723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.648723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.236183 (E_RNA) where: Base-Base interactions energy: -398.226 where: short stacking energy: -142.893 Base-Backbone interact. energy: -0.903 local terms energy: -140.429635 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -515.706476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.706476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.419651 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -145.092 Base-Backbone interact. energy: 6.667 local terms energy: -132.671064 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -522.516622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.516622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.280091 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -141.917 Base-Backbone interact. energy: -0.518 local terms energy: -131.664207 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -487.443239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.443239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.981748 (E_RNA) where: Base-Base interactions energy: -356.202 where: short stacking energy: -117.449 Base-Backbone interact. energy: -0.619 local terms energy: -131.160438 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -35.402 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: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -445.035873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.035873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.497922 (E_RNA) where: Base-Base interactions energy: -321.911 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.375 local terms energy: -128.839420 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -432.741561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.741561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.301675 (E_RNA) where: Base-Base interactions energy: -310.210 where: short stacking energy: -103.818 Base-Backbone interact. energy: 0.051 local terms energy: -127.143168 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 4.560 (S_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: -368.361284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.361284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.161262 (E_RNA) where: Base-Base interactions energy: -281.936 where: short stacking energy: -102.293 Base-Backbone interact. energy: -0.965 local terms energy: -100.521494 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 12.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -592.662894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.662894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.026446 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.001 local terms energy: -163.502196 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -585.180395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.180395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.715098 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.001 local terms energy: -155.411087 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -544.888233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.888233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.330141 (E_RNA) where: Base-Base interactions energy: -403.649 where: short stacking energy: -143.870 Base-Backbone interact. energy: -1.094 local terms energy: -140.586762 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -38.678 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -560.549262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.549262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.759647 (E_RNA) where: Base-Base interactions energy: -407.249 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.756 local terms energy: -153.110439 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -523.666157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.666157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.239870 (E_RNA) where: Base-Base interactions energy: -382.703 where: short stacking energy: -132.386 Base-Backbone interact. energy: 1.961 local terms energy: -144.497839 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -517.601350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.601350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.864393 (E_RNA) where: Base-Base interactions energy: -385.296 where: short stacking energy: -146.161 Base-Backbone interact. energy: 0.137 local terms energy: -133.705473 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -505.114102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.114102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.171706 (E_RNA) where: Base-Base interactions energy: -362.560 where: short stacking energy: -133.364 Base-Backbone interact. energy: -0.394 local terms energy: -144.217883 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -457.178779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.178779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.686229 (E_RNA) where: Base-Base interactions energy: -348.245 where: short stacking energy: -108.740 Base-Backbone interact. energy: 0.485 local terms energy: -113.926516 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -31.748 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: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -442.694498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.694498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.517481 (E_RNA) where: Base-Base interactions energy: -340.998 where: short stacking energy: -133.823 Base-Backbone interact. energy: -0.380 local terms energy: -109.681785 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -384.688963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.688963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.930726 (E_RNA) where: Base-Base interactions energy: -297.408 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.957 local terms energy: -97.836533 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 9.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -585.671443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301630 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.000 local terms energy: -165.095183 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -49.601 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: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -587.050521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.050521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.423008 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.001 local terms energy: -162.946818 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -558.605589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.605589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.896362 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -147.948 Base-Backbone interact. energy: 0.363 local terms energy: -154.882198 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -531.565262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.565262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.122896 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.000 local terms energy: -130.721844 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -536.257359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.257359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.890959 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.731 local terms energy: -137.795387 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -528.756892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.756892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.185917 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -147.593 Base-Backbone interact. energy: 0.706 local terms energy: -136.445272 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -41.489 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: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -490.287122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.287122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.300323 (E_RNA) where: Base-Base interactions energy: -359.042 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.009 local terms energy: -132.249075 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -461.576081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.576081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.505299 (E_RNA) where: Base-Base interactions energy: -353.444 where: short stacking energy: -117.680 Base-Backbone interact. energy: 1.071 local terms energy: -114.564743 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -460.022731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.022731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.905961 (E_RNA) where: Base-Base interactions energy: -338.052 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.558 local terms energy: -128.296007 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -366.015273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.015273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.366803 (E_RNA) where: Base-Base interactions energy: -271.166 where: short stacking energy: -94.424 Base-Backbone interact. energy: -0.075 local terms energy: -107.125976 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 12.352 (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: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -591.802417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.802417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.369872 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -166.443471 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -584.459731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.459731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.555871 (E_RNA) where: Base-Base interactions energy: -420.901 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.001 local terms energy: -163.653327 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -52.052 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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -539.484523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.484523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.636557 (E_RNA) where: Base-Base interactions energy: -395.419 where: short stacking energy: -142.596 Base-Backbone interact. energy: 4.977 local terms energy: -150.430096 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -531.839520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.839520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.194907 (E_RNA) where: Base-Base interactions energy: -389.020 where: short stacking energy: -146.173 Base-Backbone interact. energy: -1.256 local terms energy: -142.918769 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -517.992730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.992730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.518983 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -139.960 Base-Backbone interact. energy: -0.201 local terms energy: -134.289395 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -36.370 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: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -501.850214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.850214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.978630 (E_RNA) where: Base-Base interactions energy: -377.365 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.676 local terms energy: -124.938170 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -37.889 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: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -519.874498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.874498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.439738 (E_RNA) where: Base-Base interactions energy: -382.985 where: short stacking energy: -143.775 Base-Backbone interact. energy: 0.536 local terms energy: -137.991195 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -40.763 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: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -467.791835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.791835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.798494 (E_RNA) where: Base-Base interactions energy: -353.061 where: short stacking energy: -133.443 Base-Backbone interact. energy: -0.356 local terms energy: -119.381560 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -471.358560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.358560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.362541 (E_RNA) where: Base-Base interactions energy: -355.937 where: short stacking energy: -128.642 Base-Backbone interact. energy: -0.138 local terms energy: -116.976274 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -385.747093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.747093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.512335 (E_RNA) where: Base-Base interactions energy: -284.344 where: short stacking energy: -108.406 Base-Backbone interact. energy: -1.234 local terms energy: -112.058476 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 9.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -593.678407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.986917 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.002 local terms energy: -164.009113 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.689 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: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -579.401183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.401183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.761438 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.280 local terms energy: -158.411932 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -48.522 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: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -553.065568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.065568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.954217 (E_RNA) where: Base-Base interactions energy: -401.501 where: short stacking energy: -150.294 Base-Backbone interact. energy: -2.651 local terms energy: -149.801617 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -532.932915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.932915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.080255 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.956 local terms energy: -137.575401 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -38.474 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: 78 Temperature: 1.100000 Total energy: -510.774689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.774689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.380086 (E_RNA) where: Base-Base interactions energy: -369.480 where: short stacking energy: -126.719 Base-Backbone interact. energy: -1.191 local terms energy: -141.708529 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -506.177343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.177343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.462200 (E_RNA) where: Base-Base interactions energy: -364.681 where: short stacking energy: -135.559 Base-Backbone interact. energy: 1.844 local terms energy: -144.625835 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -530.426229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.426229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.917033 (E_RNA) where: Base-Base interactions energy: -397.171 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.020 local terms energy: -133.725312 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -45.673 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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -468.048937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.048937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.010629 (E_RNA) where: Base-Base interactions energy: -363.072 where: short stacking energy: -123.301 Base-Backbone interact. energy: 0.512 local terms energy: -110.451407 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 4.962 (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: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -456.080901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.080901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.682555 (E_RNA) where: Base-Base interactions energy: -335.944 where: short stacking energy: -117.319 Base-Backbone interact. energy: 0.412 local terms energy: -126.150881 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -437.861383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.861383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.853879 (E_RNA) where: Base-Base interactions energy: -322.323 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.892 local terms energy: -124.638247 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 9.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -594.648999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.648999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.716779 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.000 local terms energy: -169.062402 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -588.230199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.230199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.504390 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.001 local terms energy: -157.476014 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -555.761019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.761019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.044384 (E_RNA) where: Base-Base interactions energy: -406.109 where: short stacking energy: -152.916 Base-Backbone interact. energy: -1.230 local terms energy: -149.269858 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -544.394482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.394482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.891502 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -141.033 Base-Backbone interact. energy: 0.093 local terms energy: -148.885370 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -524.216916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.216916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.996629 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -141.171 Base-Backbone interact. energy: 0.863 local terms energy: -142.959055 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -544.506399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.506399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.744936 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.066 local terms energy: -146.725331 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -44.959 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: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -492.507253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.507253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.567889 (E_RNA) where: Base-Base interactions energy: -354.549 where: short stacking energy: -130.788 Base-Backbone interact. energy: -0.538 local terms energy: -140.480602 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -489.053676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.053676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.452362 (E_RNA) where: Base-Base interactions energy: -360.609 where: short stacking energy: -131.596 Base-Backbone interact. energy: 0.897 local terms energy: -133.740646 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -39.367 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: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -426.912560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.912560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.300743 (E_RNA) where: Base-Base interactions energy: -314.516 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.174 local terms energy: -121.013862 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -446.612903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.612903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.453750 (E_RNA) where: Base-Base interactions energy: -340.171 where: short stacking energy: -121.694 Base-Backbone interact. energy: -0.821 local terms energy: -115.695636 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 9.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -587.500578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.500578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.645337 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.002 local terms energy: -158.658228 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -591.273221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.273221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.792302 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -162.380 Base-Backbone interact. energy: 0.431 local terms energy: -167.226006 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -547.187819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.474662 (E_RNA) where: Base-Base interactions energy: -401.115 where: short stacking energy: -147.449 Base-Backbone interact. energy: 0.633 local terms energy: -147.214980 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -539.795571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.795571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.511660 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -143.957 Base-Backbone interact. energy: 5.910 local terms energy: -155.041633 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -545.513335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.513335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.682458 (E_RNA) where: Base-Base interactions energy: -407.570 where: short stacking energy: -145.945 Base-Backbone interact. energy: 1.326 local terms energy: -139.438382 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -512.165386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.165386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.557825 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -139.752 Base-Backbone interact. energy: -0.264 local terms energy: -130.394049 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -501.721584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.721584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.542249 (E_RNA) where: Base-Base interactions energy: -365.027 where: short stacking energy: -140.395 Base-Backbone interact. energy: 1.471 local terms energy: -142.985858 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 4.821 (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: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -479.289274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.289274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.274477 (E_RNA) where: Base-Base interactions energy: -350.607 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.217 local terms energy: -132.451202 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -461.540262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.540262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.297675 (E_RNA) where: Base-Base interactions energy: -341.302 where: short stacking energy: -126.431 Base-Backbone interact. energy: 1.407 local terms energy: -130.834128 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -425.621043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.621043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.062284 (E_RNA) where: Base-Base interactions energy: -314.880 where: short stacking energy: -112.710 Base-Backbone interact. energy: -0.099 local terms energy: -117.485697 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -580.836742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.836742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.075394 (E_RNA) where: Base-Base interactions energy: -422.841 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.004 local terms energy: -158.325253 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -592.470805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.663162 (E_RNA) where: Base-Base interactions energy: -423.538 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.042 local terms energy: -169.083167 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -557.093031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.093031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266519 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.407 local terms energy: -150.943604 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.583 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -556.394504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.394504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.569426 (E_RNA) where: Base-Base interactions energy: -398.407 where: short stacking energy: -150.989 Base-Backbone interact. energy: -0.826 local terms energy: -158.336314 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -41.949 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: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -544.373885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.373885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.792380 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -154.636 Base-Backbone interact. energy: 1.157 local terms energy: -136.440997 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -510.966506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.966506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.290741 (E_RNA) where: Base-Base interactions energy: -383.988 where: short stacking energy: -139.205 Base-Backbone interact. energy: -0.082 local terms energy: -129.220391 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -498.514353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.514353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.829652 (E_RNA) where: Base-Base interactions energy: -365.635 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.909 local terms energy: -134.285590 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -449.342953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.342953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.489293 (E_RNA) where: Base-Base interactions energy: -331.599 where: short stacking energy: -124.856 Base-Backbone interact. energy: -0.472 local terms energy: -123.417752 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -464.234840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.234840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.535059 (E_RNA) where: Base-Base interactions energy: -342.679 where: short stacking energy: -123.803 Base-Backbone interact. energy: -0.740 local terms energy: -126.116197 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -433.596560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.596560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.835046 (E_RNA) where: Base-Base interactions energy: -314.668 where: short stacking energy: -116.030 Base-Backbone interact. energy: -1.494 local terms energy: -122.673172 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 5.238 (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: 82 Temperature: 0.900000 Total energy: -595.433253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.433253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.759601 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.125 local terms energy: -161.590351 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.508 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: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -586.738899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.738899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.837707 (E_RNA) where: Base-Base interactions energy: -434.948 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.122 local terms energy: -152.161268 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -566.497000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.497000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.166176 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -156.571 Base-Backbone interact. energy: 1.461 local terms energy: -152.430545 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -537.004900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.004900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.596192 (E_RNA) where: Base-Base interactions energy: -393.215 where: short stacking energy: -143.639 Base-Backbone interact. energy: -0.215 local terms energy: -144.165642 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -41.436 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -543.335473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.335473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.310819 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -139.667 Base-Backbone interact. energy: 1.719 local terms energy: -142.044075 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -505.975927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.975927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.107942 (E_RNA) where: Base-Base interactions energy: -369.544 where: short stacking energy: -134.945 Base-Backbone interact. energy: 0.580 local terms energy: -141.143880 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -35.528 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: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -463.545372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.545372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.855450 (E_RNA) where: Base-Base interactions energy: -345.570 where: short stacking energy: -130.189 Base-Backbone interact. energy: 0.334 local terms energy: -128.053092 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -489.750410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.750410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.643248 (E_RNA) where: Base-Base interactions energy: -363.936 where: short stacking energy: -127.030 Base-Backbone interact. energy: -0.107 local terms energy: -126.599818 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -465.345551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.345551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.554108 (E_RNA) where: Base-Base interactions energy: -357.214 where: short stacking energy: -134.711 Base-Backbone interact. energy: 0.538 local terms energy: -115.877406 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 7.209 (S_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: -443.843703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.843703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.937026 (E_RNA) where: Base-Base interactions energy: -320.535 where: short stacking energy: -107.338 Base-Backbone interact. energy: -1.340 local terms energy: -128.192380 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -590.891584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.891584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.487672 (E_RNA) where: Base-Base interactions energy: -429.404 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.001 local terms energy: -162.081711 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -49.965 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: 83 Temperature: 0.950000 Total energy: -564.979665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.979665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.454293 (E_RNA) where: Base-Base interactions energy: -407.721 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.995 local terms energy: -156.737574 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -579.146923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.146923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.231668 (E_RNA) where: Base-Base interactions energy: -415.284 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.005 local terms energy: -163.997938 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -539.863968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.863968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.648291 (E_RNA) where: Base-Base interactions energy: -395.526 where: short stacking energy: -147.792 Base-Backbone interact. energy: 1.740 local terms energy: -146.861874 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -542.179071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.179071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.231349 (E_RNA) where: Base-Base interactions energy: -399.425 where: short stacking energy: -142.527 Base-Backbone interact. energy: 1.425 local terms energy: -147.984883 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -510.131902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.131902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.911655 (E_RNA) where: Base-Base interactions energy: -389.488 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.576 local terms energy: -122.848117 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -464.620177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.620177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.739923 (E_RNA) where: Base-Base interactions energy: -346.084 where: short stacking energy: -126.030 Base-Backbone interact. energy: -0.927 local terms energy: -122.758301 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -494.653775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.653775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.030928 (E_RNA) where: Base-Base interactions energy: -362.062 where: short stacking energy: -127.979 Base-Backbone interact. energy: 0.434 local terms energy: -138.402434 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -488.312689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.312689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.911028 (E_RNA) where: Base-Base interactions energy: -358.781 where: short stacking energy: -132.612 Base-Backbone interact. energy: -0.089 local terms energy: -133.040820 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -38.567 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: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -437.685519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.685519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.689484 (E_RNA) where: Base-Base interactions energy: -330.649 where: short stacking energy: -126.976 Base-Backbone interact. energy: 2.086 local terms energy: -120.150139 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 11.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -594.474555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.474555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.651162 (E_RNA) where: Base-Base interactions energy: -431.381 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.002 local terms energy: -163.267984 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -564.412323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.412323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.705894 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.096 local terms energy: -154.317788 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -548.355992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.355992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024954 (E_RNA) where: Base-Base interactions energy: -397.673 where: short stacking energy: -145.633 Base-Backbone interact. energy: 0.204 local terms energy: -151.555258 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -573.781836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.781836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389996 (E_RNA) where: Base-Base interactions energy: -414.646 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.045 local terms energy: -159.698712 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -522.091662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.091662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.291211 (E_RNA) where: Base-Base interactions energy: -385.155 where: short stacking energy: -140.207 Base-Backbone interact. energy: 0.590 local terms energy: -139.726269 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -530.968437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.968437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782023 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.407 local terms energy: -131.967922 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -40.398 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: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -493.780210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.780210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.225337 (E_RNA) where: Base-Base interactions energy: -359.442 where: short stacking energy: -131.521 Base-Backbone interact. energy: 0.597 local terms energy: -139.380727 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -443.916244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.916244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.893426 (E_RNA) where: Base-Base interactions energy: -323.783 where: short stacking energy: -119.610 Base-Backbone interact. energy: -1.468 local terms energy: -125.002723 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -450.092712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.092712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.012146 (E_RNA) where: Base-Base interactions energy: -333.882 where: short stacking energy: -123.898 Base-Backbone interact. energy: -0.692 local terms energy: -124.781545 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -459.362078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.362078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.935638 (E_RNA) where: Base-Base interactions energy: -343.185 where: short stacking energy: -119.946 Base-Backbone interact. energy: -0.389 local terms energy: -120.361487 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -592.924755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223240 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.001 local terms energy: -165.938731 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.966 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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -568.518527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.218723 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -152.246 Base-Backbone interact. energy: -1.122 local terms energy: -154.160848 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -567.395062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.534572 (E_RNA) where: Base-Base interactions energy: -421.649 where: short stacking energy: -160.291 Base-Backbone interact. energy: 2.390 local terms energy: -148.275008 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -561.606863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.606863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.078930 (E_RNA) where: Base-Base interactions energy: -416.055 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.162 local terms energy: -148.133619 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -509.891980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.891980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.422854 (E_RNA) where: Base-Base interactions energy: -381.450 where: short stacking energy: -133.966 Base-Backbone interact. energy: 0.969 local terms energy: -131.942200 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -514.131748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.131748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.703904 (E_RNA) where: Base-Base interactions energy: -378.139 where: short stacking energy: -137.104 Base-Backbone interact. energy: 0.857 local terms energy: -137.451444 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -491.405738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.405738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.098137 (E_RNA) where: Base-Base interactions energy: -355.968 where: short stacking energy: -138.735 Base-Backbone interact. energy: 3.243 local terms energy: -140.373197 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -440.226621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.226621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.386930 (E_RNA) where: Base-Base interactions energy: -330.266 where: short stacking energy: -111.933 Base-Backbone interact. energy: -0.545 local terms energy: -117.199055 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -452.952476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.952476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.261962 (E_RNA) where: Base-Base interactions energy: -330.912 where: short stacking energy: -117.329 Base-Backbone interact. energy: -1.589 local terms energy: -137.631384 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.870 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -476.524217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.524217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.445990 (E_RNA) where: Base-Base interactions energy: -366.297 where: short stacking energy: -124.871 Base-Backbone interact. energy: -0.813 local terms energy: -110.335358 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -36.508 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: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -586.735632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.735632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.811450 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.008 local terms energy: -160.705098 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -554.259222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.259222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.983682 (E_RNA) where: Base-Base interactions energy: -401.027 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.597 local terms energy: -155.640974 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -566.809483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.809483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.210147 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -152.213 Base-Backbone interact. energy: 0.002 local terms energy: -153.954086 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -573.353367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.467015 (E_RNA) where: Base-Base interactions energy: -418.772 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.001 local terms energy: -154.883039 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -539.439776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.439776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.150067 (E_RNA) where: Base-Base interactions energy: -387.112 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.521 local terms energy: -152.516855 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -43.667 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: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -520.678802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.678802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.457309 (E_RNA) where: Base-Base interactions energy: -386.947 where: short stacking energy: -131.493 Base-Backbone interact. energy: 0.889 local terms energy: -138.399882 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 3.779 (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: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -488.267667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.267667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.290503 (E_RNA) where: Base-Base interactions energy: -359.404 where: short stacking energy: -126.362 Base-Backbone interact. energy: -0.016 local terms energy: -130.870257 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -446.169218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.169218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.601984 (E_RNA) where: Base-Base interactions energy: -336.177 where: short stacking energy: -117.303 Base-Backbone interact. energy: -1.741 local terms energy: -113.370042 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -484.562561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.562561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.377946 (E_RNA) where: Base-Base interactions energy: -364.372 where: short stacking energy: -129.591 Base-Backbone interact. energy: -0.214 local terms energy: -125.792107 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 5.815 (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: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -455.445403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.445403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.746787 (E_RNA) where: Base-Base interactions energy: -339.575 where: short stacking energy: -125.703 Base-Backbone interact. energy: 7.180 local terms energy: -126.519830 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 3.301 (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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -589.946138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.946138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.151091 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.002 local terms energy: -173.866456 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -576.397014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.397014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.655930 (E_RNA) where: Base-Base interactions energy: -418.098 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.117 local terms energy: -158.441181 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -43.710 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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -557.758145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.758145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783388 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.594 local terms energy: -150.684195 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -567.954557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.954557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403030 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -149.943 Base-Backbone interact. energy: -0.003 local terms energy: -160.839818 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.295 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -544.912799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.912799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.933381 (E_RNA) where: Base-Base interactions energy: -397.017 where: short stacking energy: -148.048 Base-Backbone interact. energy: -2.278 local terms energy: -145.638608 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -519.093376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.093376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.707181 (E_RNA) where: Base-Base interactions energy: -378.951 where: short stacking energy: -137.887 Base-Backbone interact. energy: 0.485 local terms energy: -144.240576 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -484.935559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.935559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.143952 (E_RNA) where: Base-Base interactions energy: -348.689 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.292 local terms energy: -139.162982 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -34.495 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: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -496.313847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.313847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.964835 (E_RNA) where: Base-Base interactions energy: -361.229 where: short stacking energy: -132.179 Base-Backbone interact. energy: -0.149 local terms energy: -136.586548 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -447.535033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.535033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.665062 (E_RNA) where: Base-Base interactions energy: -334.772 where: short stacking energy: -117.747 Base-Backbone interact. energy: -1.370 local terms energy: -121.488812 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 8.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -457.159367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.159367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.194511 (E_RNA) where: Base-Base interactions energy: -348.031 where: short stacking energy: -129.868 Base-Backbone interact. energy: -1.389 local terms energy: -114.893004 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -604.122066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.122066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.279249 (E_RNA) where: Base-Base interactions energy: -436.447 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.000 local terms energy: -167.979963 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -569.598020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.598020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.857125 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.167 local terms energy: -158.807819 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -45.525 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: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -577.877261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029203 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.017 local terms energy: -155.378660 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -546.201175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.201175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.380313 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -148.840 Base-Backbone interact. energy: -1.083 local terms energy: -142.409728 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -530.239364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.239364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.876833 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.144 local terms energy: -141.966419 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -40.761 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: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -505.750271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.750271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.592997 (E_RNA) where: Base-Base interactions energy: -368.768 where: short stacking energy: -133.591 Base-Backbone interact. energy: -0.327 local terms energy: -140.498721 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -489.453771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.453771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.627624 (E_RNA) where: Base-Base interactions energy: -368.092 where: short stacking energy: -126.162 Base-Backbone interact. energy: 4.538 local terms energy: -129.073093 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.759 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: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -506.124754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.124754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.707692 (E_RNA) where: Base-Base interactions energy: -373.512 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.027 local terms energy: -133.169106 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -461.618313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.618313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.711332 (E_RNA) where: Base-Base interactions energy: -349.256 where: short stacking energy: -127.963 Base-Backbone interact. energy: -0.541 local terms energy: -116.914313 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -452.351302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.351302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.400801 (E_RNA) where: Base-Base interactions energy: -340.199 where: short stacking energy: -120.635 Base-Backbone interact. energy: -1.310 local terms energy: -118.332320 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -590.925419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.925419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142800 (E_RNA) where: Base-Base interactions energy: -426.488 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.001 local terms energy: -164.653623 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -579.977283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.407974 (E_RNA) where: Base-Base interactions energy: -422.124 where: short stacking energy: -161.757 Base-Backbone interact. energy: 0.081 local terms energy: -158.364336 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -570.288033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.288033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.604349 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -161.974 Base-Backbone interact. energy: 1.758 local terms energy: -145.203427 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -42.787 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: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -548.939010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.939010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.659829 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -148.771 Base-Backbone interact. energy: 2.062 local terms energy: -147.003402 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -537.712866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.712866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.180642 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -148.172 Base-Backbone interact. energy: 0.638 local terms energy: -140.787233 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -498.924839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.924839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.882671 (E_RNA) where: Base-Base interactions energy: -363.342 where: short stacking energy: -129.905 Base-Backbone interact. energy: -1.644 local terms energy: -134.896756 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -497.349853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.349853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.387978 (E_RNA) where: Base-Base interactions energy: -365.261 where: short stacking energy: -132.082 Base-Backbone interact. energy: -0.691 local terms energy: -132.436723 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -474.181325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.181325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.521197 (E_RNA) where: Base-Base interactions energy: -357.018 where: short stacking energy: -137.552 Base-Backbone interact. energy: -1.399 local terms energy: -120.104095 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -37.233 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: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -487.957954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.957954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.965011 (E_RNA) where: Base-Base interactions energy: -347.765 where: short stacking energy: -122.333 Base-Backbone interact. energy: 1.777 local terms energy: -142.976709 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -456.726772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.726772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.012154 (E_RNA) where: Base-Base interactions energy: -345.237 where: short stacking energy: -119.332 Base-Backbone interact. energy: -0.816 local terms energy: -117.700678 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -583.350371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.350371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.555053 (E_RNA) where: Base-Base interactions energy: -423.695 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.013 local terms energy: -161.060183 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -589.351186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.351186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.593567 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.000 local terms energy: -169.202734 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -51.450 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: 90 Temperature: 1.000000 Total energy: -556.367524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.367524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.091353 (E_RNA) where: Base-Base interactions energy: -403.918 where: short stacking energy: -146.598 Base-Backbone interact. energy: -1.976 local terms energy: -151.196454 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -556.111207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.111207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.732168 (E_RNA) where: Base-Base interactions energy: -408.652 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.255 local terms energy: -147.824814 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -534.478478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.478478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.582315 (E_RNA) where: Base-Base interactions energy: -391.011 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.804 local terms energy: -143.767629 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -40.956 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -529.625727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.625727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.492240 (E_RNA) where: Base-Base interactions energy: -389.222 where: short stacking energy: -139.929 Base-Backbone interact. energy: 2.363 local terms energy: -143.633543 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -493.688981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.688981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.759183 (E_RNA) where: Base-Base interactions energy: -368.354 where: short stacking energy: -132.888 Base-Backbone interact. energy: -0.279 local terms energy: -128.126566 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -471.534097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.534097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.111178 (E_RNA) where: Base-Base interactions energy: -351.825 where: short stacking energy: -126.829 Base-Backbone interact. energy: -1.425 local terms energy: -124.861129 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -476.902996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.902996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.930898 (E_RNA) where: Base-Base interactions energy: -363.118 where: short stacking energy: -128.377 Base-Backbone interact. energy: 2.409 local terms energy: -118.222159 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -459.885723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.885723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.708720 (E_RNA) where: Base-Base interactions energy: -342.851 where: short stacking energy: -123.939 Base-Backbone interact. energy: -1.903 local terms energy: -119.404156 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -584.596670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744355 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.010 local terms energy: -161.803205 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -594.331872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554558 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.001 local terms energy: -163.533127 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -560.276751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.276751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.668100 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -150.994 Base-Backbone interact. energy: 1.777 local terms energy: -148.241449 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -44.846 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: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -557.362480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.362480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.189321 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -151.248 Base-Backbone interact. energy: 0.121 local terms energy: -160.482997 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -40.844 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: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -530.140056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.140056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.519376 (E_RNA) where: Base-Base interactions energy: -388.759 where: short stacking energy: -139.321 Base-Backbone interact. energy: 0.431 local terms energy: -144.191707 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -510.114246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.114246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.604121 (E_RNA) where: Base-Base interactions energy: -361.801 where: short stacking energy: -132.840 Base-Backbone interact. energy: -0.874 local terms energy: -149.928787 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -519.844132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.844132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.252047 (E_RNA) where: Base-Base interactions energy: -388.513 where: short stacking energy: -147.814 Base-Backbone interact. energy: 4.273 local terms energy: -136.011879 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -488.978991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.978991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.725311 (E_RNA) where: Base-Base interactions energy: -363.507 where: short stacking energy: -127.653 Base-Backbone interact. energy: 0.363 local terms energy: -127.580884 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -452.307934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.307934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.701579 (E_RNA) where: Base-Base interactions energy: -336.330 where: short stacking energy: -123.459 Base-Backbone interact. energy: -1.285 local terms energy: -123.086690 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 8.394 (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: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -453.127978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.127978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.043069 (E_RNA) where: Base-Base interactions energy: -335.249 where: short stacking energy: -119.229 Base-Backbone interact. energy: 0.806 local terms energy: -127.600398 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -593.813022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.813022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.124725 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.241 local terms energy: -167.999779 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -589.010438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.010438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467173 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.001 local terms energy: -168.167795 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -51.709 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: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -557.969929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.969929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.158789 (E_RNA) where: Base-Base interactions energy: -402.227 where: short stacking energy: -150.523 Base-Backbone interact. energy: 0.796 local terms energy: -156.728372 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -44.385 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: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -542.954011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.954011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.798736 (E_RNA) where: Base-Base interactions energy: -395.170 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.433 local terms energy: -148.194822 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -42.401 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: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -535.675144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.675144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.448950 (E_RNA) where: Base-Base interactions energy: -389.659 where: short stacking energy: -139.460 Base-Backbone interact. energy: -0.584 local terms energy: -147.206016 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -526.268678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.268678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.477940 (E_RNA) where: Base-Base interactions energy: -385.417 where: short stacking energy: -143.649 Base-Backbone interact. energy: 1.578 local terms energy: -145.638681 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -527.419324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.419324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.557309 (E_RNA) where: Base-Base interactions energy: -391.616 where: short stacking energy: -143.613 Base-Backbone interact. energy: 0.115 local terms energy: -137.056229 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -43.737 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: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -487.354277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.354277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.408274 (E_RNA) where: Base-Base interactions energy: -355.126 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.257 local terms energy: -134.025318 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -466.995572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.995572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.669233 (E_RNA) where: Base-Base interactions energy: -344.513 where: short stacking energy: -131.284 Base-Backbone interact. energy: 2.590 local terms energy: -130.913105 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -428.350671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.350671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.726614 (E_RNA) where: Base-Base interactions energy: -302.940 where: short stacking energy: -116.176 Base-Backbone interact. energy: -0.571 local terms energy: -131.040300 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -595.538780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.538780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794533 (E_RNA) where: Base-Base interactions energy: -428.985 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.002 local terms energy: -167.456642 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -586.521208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.521208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.831873 (E_RNA) where: Base-Base interactions energy: -422.758 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.002 local terms energy: -164.071924 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.428 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -560.001803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.001803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.503012 (E_RNA) where: Base-Base interactions energy: -410.911 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.168 local terms energy: -149.424457 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -533.363758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.363758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.151829 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.814 local terms energy: -147.483708 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 2.788 (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: 93 Temperature: 1.100000 Total energy: -536.286237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.286237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.447623 (E_RNA) where: Base-Base interactions energy: -390.010 where: short stacking energy: -146.471 Base-Backbone interact. energy: -0.173 local terms energy: -147.264441 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -527.754071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.754071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.974032 (E_RNA) where: Base-Base interactions energy: -383.917 where: short stacking energy: -147.522 Base-Backbone interact. energy: 0.363 local terms energy: -145.419470 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -503.345394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.345394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.247451 (E_RNA) where: Base-Base interactions energy: -371.116 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.266 local terms energy: -133.866310 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -39.181 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: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -447.376844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.376844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.833856 (E_RNA) where: Base-Base interactions energy: -344.301 where: short stacking energy: -120.045 Base-Backbone interact. energy: 0.112 local terms energy: -111.325252 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -484.518215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.518215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.492615 (E_RNA) where: Base-Base interactions energy: -358.615 where: short stacking energy: -125.855 Base-Backbone interact. energy: -0.064 local terms energy: -127.813077 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -424.222238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.222238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.160342 (E_RNA) where: Base-Base interactions energy: -322.410 where: short stacking energy: -103.533 Base-Backbone interact. energy: 0.802 local terms energy: -109.551869 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -597.688484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.688484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.828091 (E_RNA) where: Base-Base interactions energy: -430.136 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.001 local terms energy: -168.489376 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -580.878254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.878254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047312 (E_RNA) where: Base-Base interactions energy: -420.012 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.128 local terms energy: -160.907366 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.708 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -564.406358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.406358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.209882 (E_RNA) where: Base-Base interactions energy: -409.740 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.499 local terms energy: -154.970880 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -520.978629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.978629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.119079 (E_RNA) where: Base-Base interactions energy: -390.957 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.343 local terms energy: -131.819326 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -541.530948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.530948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.521413 (E_RNA) where: Base-Base interactions energy: -393.254 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.468 local terms energy: -148.799054 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -534.576640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.576640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.498348 (E_RNA) where: Base-Base interactions energy: -381.597 where: short stacking energy: -135.548 Base-Backbone interact. energy: -1.727 local terms energy: -153.175286 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -494.690656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.690656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.507500 (E_RNA) where: Base-Base interactions energy: -353.472 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.417 local terms energy: -145.618610 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -447.221069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.221069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.318102 (E_RNA) where: Base-Base interactions energy: -332.930 where: short stacking energy: -121.520 Base-Backbone interact. energy: -0.682 local terms energy: -120.820641 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -487.221637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.221637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.556741 (E_RNA) where: Base-Base interactions energy: -362.881 where: short stacking energy: -128.936 Base-Backbone interact. energy: 1.895 local terms energy: -128.570920 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -430.368382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.368382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.860369 (E_RNA) where: Base-Base interactions energy: -317.460 where: short stacking energy: -112.061 Base-Backbone interact. energy: -0.471 local terms energy: -119.930015 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -596.013538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.013538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.585722 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.001 local terms energy: -170.230633 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -581.909552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.909552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308843 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.002 local terms energy: -157.710562 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -561.222612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.222612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.449301 (E_RNA) where: Base-Base interactions energy: -417.215 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.012 local terms energy: -144.472233 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -548.413220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.413220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.667814 (E_RNA) where: Base-Base interactions energy: -398.256 where: short stacking energy: -144.688 Base-Backbone interact. energy: 1.271 local terms energy: -151.683153 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -521.009377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.009377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.151444 (E_RNA) where: Base-Base interactions energy: -386.595 where: short stacking energy: -135.893 Base-Backbone interact. energy: 0.874 local terms energy: -137.430654 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -528.145796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.145796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.595514 (E_RNA) where: Base-Base interactions energy: -385.473 where: short stacking energy: -140.121 Base-Backbone interact. energy: 0.787 local terms energy: -145.909939 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 2.450 (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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -493.225843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.225843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.596187 (E_RNA) where: Base-Base interactions energy: -363.759 where: short stacking energy: -130.330 Base-Backbone interact. energy: 0.158 local terms energy: -131.994922 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -40.099 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: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -479.699717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.699717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.510260 (E_RNA) where: Base-Base interactions energy: -355.443 where: short stacking energy: -132.024 Base-Backbone interact. energy: 6.502 local terms energy: -131.861047 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -438.690561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.690561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.228590 (E_RNA) where: Base-Base interactions energy: -320.908 where: short stacking energy: -121.767 Base-Backbone interact. energy: -2.419 local terms energy: -124.901522 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 9.538 (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: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -456.676172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.676172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.935804 (E_RNA) where: Base-Base interactions energy: -346.847 where: short stacking energy: -130.647 Base-Backbone interact. energy: -1.122 local terms energy: -119.673403 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 10.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -588.361800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.564631 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.000 local terms energy: -167.903717 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.580 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: 96 Temperature: 0.950000 Total energy: -581.368068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.368068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789060 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.001 local terms energy: -153.295159 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -555.191927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.191927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.199874 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -156.072 Base-Backbone interact. energy: 1.716 local terms energy: -148.326654 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -44.539 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -543.202027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.202027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.803416 (E_RNA) where: Base-Base interactions energy: -407.328 where: short stacking energy: -152.698 Base-Backbone interact. energy: 0.541 local terms energy: -137.016289 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -531.472725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.472725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.493433 (E_RNA) where: Base-Base interactions energy: -389.019 where: short stacking energy: -144.462 Base-Backbone interact. energy: -1.503 local terms energy: -141.971063 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -516.621905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.621905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.607390 (E_RNA) where: Base-Base interactions energy: -375.183 where: short stacking energy: -137.912 Base-Backbone interact. energy: -1.398 local terms energy: -143.025941 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -503.795269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.795269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.041657 (E_RNA) where: Base-Base interactions energy: -364.147 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.435 local terms energy: -141.458848 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 2.246 (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: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -497.006240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.006240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.618334 (E_RNA) where: Base-Base interactions energy: -369.410 where: short stacking energy: -135.907 Base-Backbone interact. energy: 1.677 local terms energy: -131.885749 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -462.004750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.004750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.912472 (E_RNA) where: Base-Base interactions energy: -346.325 where: short stacking energy: -125.093 Base-Backbone interact. energy: -0.650 local terms energy: -118.936926 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -417.250302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.250302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.758587 (E_RNA) where: Base-Base interactions energy: -314.434 where: short stacking energy: -115.565 Base-Backbone interact. energy: -0.954 local terms energy: -115.370814 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -30.455 Dist. restrs. and SS energy: 13.508 (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: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -595.392562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.530797 (E_RNA) where: Base-Base interactions energy: -423.702 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.001 local terms energy: -171.828015 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -579.348117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.348117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.460028 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.001 local terms energy: -158.359158 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -562.321090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.321090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756353 (E_RNA) where: Base-Base interactions energy: -410.757 where: short stacking energy: -153.513 Base-Backbone interact. energy: 0.023 local terms energy: -152.023009 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -44.229 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -541.285775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.285775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.589124 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -143.835 Base-Backbone interact. energy: -0.177 local terms energy: -148.775925 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -39.775 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: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -527.243803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.243803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642277 (E_RNA) where: Base-Base interactions energy: -389.922 where: short stacking energy: -137.781 Base-Backbone interact. energy: 1.341 local terms energy: -139.060494 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -39.483 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: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -511.559245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.559245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.801767 (E_RNA) where: Base-Base interactions energy: -381.111 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.995 local terms energy: -130.695298 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -502.605497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.605497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.843885 (E_RNA) where: Base-Base interactions energy: -367.220 where: short stacking energy: -125.849 Base-Backbone interact. energy: -0.652 local terms energy: -136.971798 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 2.238 (S_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: 97 Temperature: 1.250000 Total energy: -463.344808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.344808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.808140 (E_RNA) where: Base-Base interactions energy: -363.957 where: short stacking energy: -127.709 Base-Backbone interact. energy: -0.774 local terms energy: -103.833510 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -487.452478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.452478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.204501 (E_RNA) where: Base-Base interactions energy: -350.048 where: short stacking energy: -129.026 Base-Backbone interact. energy: 0.476 local terms energy: -139.632783 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -35.578 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: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -423.922322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.922322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.047180 (E_RNA) where: Base-Base interactions energy: -319.929 where: short stacking energy: -111.381 Base-Backbone interact. energy: -0.503 local terms energy: -109.615328 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -593.630443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.630443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.705896 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.002 local terms energy: -163.442957 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -592.873946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.873946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.963521 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.000 local terms energy: -166.642001 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -562.884016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.884016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.326605 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -152.124 Base-Backbone interact. energy: -0.013 local terms energy: -157.317877 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -540.697400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.697400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.166746 (E_RNA) where: Base-Base interactions energy: -394.644 where: short stacking energy: -145.517 Base-Backbone interact. energy: 0.231 local terms energy: -146.753360 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -39.616 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -510.189239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.189239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.172045 (E_RNA) where: Base-Base interactions energy: -378.229 where: short stacking energy: -143.180 Base-Backbone interact. energy: -0.945 local terms energy: -132.998398 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -40.852 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: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -517.326371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.326371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.860972 (E_RNA) where: Base-Base interactions energy: -389.310 where: short stacking energy: -144.123 Base-Backbone interact. energy: 0.356 local terms energy: -129.906632 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -507.053910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.053910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.265817 (E_RNA) where: Base-Base interactions energy: -378.149 where: short stacking energy: -136.264 Base-Backbone interact. energy: 0.502 local terms energy: -133.618911 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -458.760806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.760806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.615988 (E_RNA) where: Base-Base interactions energy: -339.743 where: short stacking energy: -125.113 Base-Backbone interact. energy: -0.413 local terms energy: -126.460025 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 7.855 (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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -478.870820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.870820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.327016 (E_RNA) where: Base-Base interactions energy: -355.930 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.671 local terms energy: -127.726473 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 5.456 (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: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -413.638462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.638462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.521899 (E_RNA) where: Base-Base interactions energy: -305.731 where: short stacking energy: -111.642 Base-Backbone interact. energy: -0.549 local terms energy: -116.241214 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -595.284236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.284236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.363191 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.000 local terms energy: -165.338709 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -585.270408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.270408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.425248 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.004 local terms energy: -156.335943 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -566.059827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.059827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.310103 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.313 local terms energy: -157.746424 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -527.381444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.381444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.155307 (E_RNA) where: Base-Base interactions energy: -387.580 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.068 local terms energy: -140.507697 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -530.599104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.599104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.537665 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -145.677 Base-Backbone interact. energy: 0.166 local terms energy: -134.627370 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -40.688 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: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -511.132087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.132087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.059133 (E_RNA) where: Base-Base interactions energy: -365.761 where: short stacking energy: -129.557 Base-Backbone interact. energy: -0.788 local terms energy: -147.031353 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -490.225898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.225898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.113515 (E_RNA) where: Base-Base interactions energy: -365.787 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.146 local terms energy: -129.179754 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -39.391 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -497.981006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.981006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.567484 (E_RNA) where: Base-Base interactions energy: -357.453 where: short stacking energy: -124.978 Base-Backbone interact. energy: -0.647 local terms energy: -143.467354 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -450.891998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.891998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.594497 (E_RNA) where: Base-Base interactions energy: -343.878 where: short stacking energy: -114.700 Base-Backbone interact. energy: -0.907 local terms energy: -109.617437 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -401.440248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.440248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.810803 (E_RNA) where: Base-Base interactions energy: -305.385 where: short stacking energy: -110.592 Base-Backbone interact. energy: -0.190 local terms energy: -110.235478 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 14.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -593.953204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.953204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.088126 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.001 local terms energy: -158.842130 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -595.576321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.576321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827167 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.008 local terms energy: -164.979747 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -563.204946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.204946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.683973 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.003 local terms energy: -152.940126 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -48.354 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -521.320485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.320485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.541117 (E_RNA) where: Base-Base interactions energy: -380.737 where: short stacking energy: -133.803 Base-Backbone interact. energy: 3.580 local terms energy: -146.383341 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -38.667 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: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -541.380809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.380809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.140304 (E_RNA) where: Base-Base interactions energy: -388.975 where: short stacking energy: -138.624 Base-Backbone interact. energy: -1.682 local terms energy: -151.483006 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -510.081189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.081189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.654044 (E_RNA) where: Base-Base interactions energy: -374.629 where: short stacking energy: -133.902 Base-Backbone interact. energy: -1.267 local terms energy: -138.097823 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -504.390069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.390069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.181948 (E_RNA) where: Base-Base interactions energy: -371.476 where: short stacking energy: -134.851 Base-Backbone interact. energy: -0.631 local terms energy: -134.074924 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -497.585421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.585421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.980175 (E_RNA) where: Base-Base interactions energy: -363.080 where: short stacking energy: -133.264 Base-Backbone interact. energy: -1.683 local terms energy: -134.216955 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -41.226 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -460.077557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.077557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.843861 (E_RNA) where: Base-Base interactions energy: -357.206 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.608 local terms energy: -105.111817 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -396.958273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.958273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.523095 (E_RNA) where: Base-Base interactions energy: -297.954 where: short stacking energy: -107.889 Base-Backbone interact. energy: -0.465 local terms energy: -111.103730 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 12.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -587.359341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.359341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.519579 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.043 local terms energy: -164.692183 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -578.041824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.041824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.272629 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.002 local terms energy: -155.569106 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.386 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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -574.286783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.286783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.867386 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.001 local terms energy: -157.798242 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -48.313 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: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -538.954160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.954160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.675293 (E_RNA) where: Base-Base interactions energy: -391.968 where: short stacking energy: -140.667 Base-Backbone interact. energy: -2.316 local terms energy: -147.391279 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -38.127 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: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -523.383330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.383330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.528473 (E_RNA) where: Base-Base interactions energy: -378.294 where: short stacking energy: -136.709 Base-Backbone interact. energy: 0.435 local terms energy: -148.669627 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -501.832442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.832442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.874821 (E_RNA) where: Base-Base interactions energy: -372.276 where: short stacking energy: -136.172 Base-Backbone interact. energy: -0.062 local terms energy: -130.537158 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -494.800872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.800872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.763162 (E_RNA) where: Base-Base interactions energy: -358.687 where: short stacking energy: -129.486 Base-Backbone interact. energy: -0.487 local terms energy: -137.589558 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -474.682895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.682895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.599081 (E_RNA) where: Base-Base interactions energy: -347.161 where: short stacking energy: -119.351 Base-Backbone interact. energy: 3.218 local terms energy: -132.655603 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -442.490745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.490745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.956061 (E_RNA) where: Base-Base interactions energy: -337.168 where: short stacking energy: -113.523 Base-Backbone interact. energy: 0.767 local terms energy: -108.554818 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -364.569142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.569142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.028942 (E_RNA) where: Base-Base interactions energy: -261.955 where: short stacking energy: -103.826 Base-Backbone interact. energy: -0.355 local terms energy: -112.911744 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -585.575528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.575528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.597985 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.000 local terms energy: -157.960520 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -586.253992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.253992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.327388 (E_RNA) where: Base-Base interactions energy: -423.705 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.125 local terms energy: -162.497677 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -581.589989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.589989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.698123 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.041 local terms energy: -167.155849 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -543.510520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.510520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.990684 (E_RNA) where: Base-Base interactions energy: -396.825 where: short stacking energy: -145.568 Base-Backbone interact. energy: -0.028 local terms energy: -147.137896 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -494.681668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.681668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.062379 (E_RNA) where: Base-Base interactions energy: -369.443 where: short stacking energy: -133.260 Base-Backbone interact. energy: 1.350 local terms energy: -128.969512 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -509.398062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.398062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.220927 (E_RNA) where: Base-Base interactions energy: -373.110 where: short stacking energy: -142.167 Base-Backbone interact. energy: 0.171 local terms energy: -139.282232 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -494.054899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.054899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.007808 (E_RNA) where: Base-Base interactions energy: -357.377 where: short stacking energy: -131.090 Base-Backbone interact. energy: -0.631 local terms energy: -136.999575 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -486.201047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.201047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.185257 (E_RNA) where: Base-Base interactions energy: -347.879 where: short stacking energy: -119.597 Base-Backbone interact. energy: -0.256 local terms energy: -140.050753 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -441.653697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.653697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.120238 (E_RNA) where: Base-Base interactions energy: -323.846 where: short stacking energy: -116.507 Base-Backbone interact. energy: -0.300 local terms energy: -120.020033 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -418.166153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.166153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.514238 (E_RNA) where: Base-Base interactions energy: -309.961 where: short stacking energy: -110.413 Base-Backbone interact. energy: -0.644 local terms energy: -113.871513 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -589.817619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.817619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.947408 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.001 local terms energy: -167.560093 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -586.423562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.423562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707722 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.002 local terms energy: -169.232770 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -589.180591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.180591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338855 (E_RNA) where: Base-Base interactions energy: -426.371 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.243 local terms energy: -162.724180 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -50.349 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: 103 Temperature: 1.050000 Total energy: -540.017343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.017343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.812800 (E_RNA) where: Base-Base interactions energy: -392.972 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.526 local terms energy: -147.314480 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -511.447804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.447804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.536141 (E_RNA) where: Base-Base interactions energy: -382.183 where: short stacking energy: -142.437 Base-Backbone interact. energy: 0.618 local terms energy: -130.970570 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -520.532662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.532662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.238814 (E_RNA) where: Base-Base interactions energy: -378.003 where: short stacking energy: -135.728 Base-Backbone interact. energy: 1.215 local terms energy: -146.450169 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -499.769736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.769736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.537953 (E_RNA) where: Base-Base interactions energy: -351.831 where: short stacking energy: -124.055 Base-Backbone interact. energy: 2.051 local terms energy: -152.758291 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -42.754 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: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -482.205826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.205826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.644266 (E_RNA) where: Base-Base interactions energy: -356.755 where: short stacking energy: -130.555 Base-Backbone interact. energy: -0.508 local terms energy: -126.381334 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -451.516357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.516357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.688145 (E_RNA) where: Base-Base interactions energy: -334.253 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.207 local terms energy: -126.228330 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 9.172 (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: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -403.002116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.002116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.965012 (E_RNA) where: Base-Base interactions energy: -302.674 where: short stacking energy: -112.838 Base-Backbone interact. energy: -0.285 local terms energy: -113.271412 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 11.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -591.984776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.984776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180163 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.001 local terms energy: -170.772201 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -592.749197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.052458 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.122 local terms energy: -166.650640 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -584.421341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.421341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.488950 (E_RNA) where: Base-Base interactions energy: -426.183 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.003 local terms energy: -158.302908 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -553.486710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.845527 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -146.730 Base-Backbone interact. energy: -0.984 local terms energy: -157.183874 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -43.009 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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -520.679814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.679814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.084869 (E_RNA) where: Base-Base interactions energy: -388.334 where: short stacking energy: -130.652 Base-Backbone interact. energy: -1.132 local terms energy: -132.618907 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -507.170722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.170722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.756910 (E_RNA) where: Base-Base interactions energy: -374.786 where: short stacking energy: -130.588 Base-Backbone interact. energy: -0.058 local terms energy: -135.912479 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -497.035799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.035799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.413840 (E_RNA) where: Base-Base interactions energy: -368.715 where: short stacking energy: -128.278 Base-Backbone interact. energy: 0.108 local terms energy: -131.856490 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -480.663496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.663496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.704300 (E_RNA) where: Base-Base interactions energy: -346.982 where: short stacking energy: -125.987 Base-Backbone interact. energy: -0.281 local terms energy: -138.441622 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -446.583753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.583753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.939693 (E_RNA) where: Base-Base interactions energy: -328.146 where: short stacking energy: -118.844 Base-Backbone interact. energy: -1.675 local terms energy: -128.861428 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 10.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -435.163995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.163995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.153999 (E_RNA) where: Base-Base interactions energy: -326.937 where: short stacking energy: -117.985 Base-Backbone interact. energy: 2.599 local terms energy: -116.816115 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -588.048700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.048700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.245202 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.001 local terms energy: -165.883053 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -589.351942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.351942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.933043 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.001 local terms energy: -168.153440 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -49.959 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -576.668690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.668690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.109317 (E_RNA) where: Base-Base interactions energy: -421.092 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.000 local terms energy: -156.017173 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.235 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: 105 Temperature: 1.050000 Total energy: -533.079561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.079561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.628071 (E_RNA) where: Base-Base interactions energy: -391.065 where: short stacking energy: -146.256 Base-Backbone interact. energy: 0.444 local terms energy: -144.007102 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -530.538405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.538405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.118667 (E_RNA) where: Base-Base interactions energy: -398.800 where: short stacking energy: -148.533 Base-Backbone interact. energy: 1.631 local terms energy: -133.949884 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -496.936741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.936741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.033990 (E_RNA) where: Base-Base interactions energy: -370.407 where: short stacking energy: -140.270 Base-Backbone interact. energy: 0.150 local terms energy: -131.777785 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -490.674052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.674052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.747544 (E_RNA) where: Base-Base interactions energy: -359.912 where: short stacking energy: -130.621 Base-Backbone interact. energy: -1.372 local terms energy: -132.463929 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 3.073 (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: 105 Temperature: 1.250000 Total energy: -456.409660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.409660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.163479 (E_RNA) where: Base-Base interactions energy: -342.116 where: short stacking energy: -123.682 Base-Backbone interact. energy: 0.569 local terms energy: -120.616011 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -483.664548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.664548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.661954 (E_RNA) where: Base-Base interactions energy: -364.982 where: short stacking energy: -135.882 Base-Backbone interact. energy: -0.534 local terms energy: -119.146304 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -446.417932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.417932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.940233 (E_RNA) where: Base-Base interactions energy: -329.465 where: short stacking energy: -116.641 Base-Backbone interact. energy: -0.805 local terms energy: -119.670246 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -589.699011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.699011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.788067 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.000 local terms energy: -164.177139 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -51.343 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: 106 Temperature: 0.950000 Total energy: -585.051119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.051119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.450558 (E_RNA) where: Base-Base interactions energy: -426.048 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.001 local terms energy: -159.402270 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -555.098450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.098450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.009818 (E_RNA) where: Base-Base interactions energy: -399.031 where: short stacking energy: -143.706 Base-Backbone interact. energy: 0.940 local terms energy: -157.919570 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -587.467557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.467557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.662058 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.001 local terms energy: -172.892809 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -519.739720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.739720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.685463 (E_RNA) where: Base-Base interactions energy: -377.788 where: short stacking energy: -138.802 Base-Backbone interact. energy: 0.680 local terms energy: -144.577150 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -525.931130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.931130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.377520 (E_RNA) where: Base-Base interactions energy: -376.611 where: short stacking energy: -141.323 Base-Backbone interact. energy: -2.069 local terms energy: -148.697915 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -40.668 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: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -494.420833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.420833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.626202 (E_RNA) where: Base-Base interactions energy: -365.242 where: short stacking energy: -127.166 Base-Backbone interact. energy: 1.259 local terms energy: -132.643218 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -461.760188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.760188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.991577 (E_RNA) where: Base-Base interactions energy: -340.647 where: short stacking energy: -123.170 Base-Backbone interact. energy: -1.047 local terms energy: -124.158764 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -463.736876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.736876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.773829 (E_RNA) where: Base-Base interactions energy: -358.356 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.884 local terms energy: -114.533797 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -474.127905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.127905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.292306 (E_RNA) where: Base-Base interactions energy: -358.809 where: short stacking energy: -123.629 Base-Backbone interact. energy: -0.367 local terms energy: -117.115605 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -579.086008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.723826 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.577 local terms energy: -157.558514 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.997 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: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -547.564206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.564206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177721 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -138.810 Base-Backbone interact. energy: 2.244 local terms energy: -146.164678 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -39.186 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: 107 Temperature: 1.000000 Total energy: -574.248324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.248324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.568455 (E_RNA) where: Base-Base interactions energy: -418.973 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.007 local terms energy: -155.588700 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -581.937111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.937111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.244586 (E_RNA) where: Base-Base interactions energy: -426.235 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.238 local terms energy: -155.771057 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -50.677 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -490.533963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.533963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.505468 (E_RNA) where: Base-Base interactions energy: -362.669 where: short stacking energy: -131.844 Base-Backbone interact. energy: 1.063 local terms energy: -130.898885 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -518.579038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.579038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.844888 (E_RNA) where: Base-Base interactions energy: -386.922 where: short stacking energy: -141.890 Base-Backbone interact. energy: 1.231 local terms energy: -135.154001 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -40.273 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: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -508.218562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.218562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.590856 (E_RNA) where: Base-Base interactions energy: -375.496 where: short stacking energy: -131.084 Base-Backbone interact. energy: 0.244 local terms energy: -133.339037 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -462.089939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.089939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.285392 (E_RNA) where: Base-Base interactions energy: -331.380 where: short stacking energy: -125.002 Base-Backbone interact. energy: -0.503 local terms energy: -137.401852 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -436.726102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.726102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.196441 (E_RNA) where: Base-Base interactions energy: -326.794 where: short stacking energy: -121.905 Base-Backbone interact. energy: -0.570 local terms energy: -116.115659 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -439.642913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.642913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.778834 (E_RNA) where: Base-Base interactions energy: -317.050 where: short stacking energy: -107.564 Base-Backbone interact. energy: -0.737 local terms energy: -123.992477 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -585.737572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.737572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.150468 (E_RNA) where: Base-Base interactions energy: -415.295 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.016 local terms energy: -170.840176 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -540.735459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.735459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.215294 (E_RNA) where: Base-Base interactions energy: -394.215 where: short stacking energy: -139.349 Base-Backbone interact. energy: 0.035 local terms energy: -147.034766 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -569.821210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.821210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968739 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.007 local terms energy: -156.130288 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -568.728011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.728011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.786352 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.590 local terms energy: -148.846039 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -50.616 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -511.191903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.191903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.737391 (E_RNA) where: Base-Base interactions energy: -379.867 where: short stacking energy: -143.395 Base-Backbone interact. energy: 1.029 local terms energy: -137.899738 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -529.546511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.546511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.875364 (E_RNA) where: Base-Base interactions energy: -398.156 where: short stacking energy: -147.364 Base-Backbone interact. energy: -0.367 local terms energy: -131.351803 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -38.665 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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -493.515422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.515422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.920425 (E_RNA) where: Base-Base interactions energy: -358.886 where: short stacking energy: -132.722 Base-Backbone interact. energy: -1.618 local terms energy: -137.134330 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -457.176204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.176204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.175511 (E_RNA) where: Base-Base interactions energy: -342.256 where: short stacking energy: -127.050 Base-Backbone interact. energy: -0.917 local terms energy: -119.406798 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -488.109518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.109518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.982437 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -127.528 Base-Backbone interact. energy: 0.072 local terms energy: -121.454266 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -38.701 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: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -416.437719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.437719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.905533 (E_RNA) where: Base-Base interactions energy: -320.775 where: short stacking energy: -113.238 Base-Backbone interact. energy: -1.220 local terms energy: -109.906728 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 14.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -589.688430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.688430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.065132 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.117 local terms energy: -161.310687 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -575.390711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.642736 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.006 local terms energy: -152.177216 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -548.780869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.780869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669903 (E_RNA) where: Base-Base interactions energy: -399.061 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.105 local terms energy: -150.503663 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -568.712850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875273 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.002 local terms energy: -155.383055 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -514.313233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.313233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.985952 (E_RNA) where: Base-Base interactions energy: -384.281 where: short stacking energy: -143.418 Base-Backbone interact. energy: 4.808 local terms energy: -136.513199 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -36.113 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: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -512.312241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.312241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.961769 (E_RNA) where: Base-Base interactions energy: -371.987 where: short stacking energy: -129.629 Base-Backbone interact. energy: -0.162 local terms energy: -140.812244 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -487.739000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.739000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.326918 (E_RNA) where: Base-Base interactions energy: -357.171 where: short stacking energy: -130.561 Base-Backbone interact. energy: -1.408 local terms energy: -132.385217 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -480.865071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.865071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.953909 (E_RNA) where: Base-Base interactions energy: -358.880 where: short stacking energy: -133.417 Base-Backbone interact. energy: -1.239 local terms energy: -121.834615 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -40.762 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: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -463.771968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.771968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.746262 (E_RNA) where: Base-Base interactions energy: -342.970 where: short stacking energy: -126.665 Base-Backbone interact. energy: -0.194 local terms energy: -127.582605 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -413.711635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.711635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.774343 (E_RNA) where: Base-Base interactions energy: -304.570 where: short stacking energy: -106.689 Base-Backbone interact. energy: -2.515 local terms energy: -121.814172 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 13.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -587.681019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.681019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130820 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.001 local terms energy: -169.407882 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -579.216008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.216008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.746911 (E_RNA) where: Base-Base interactions energy: -428.775 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.002 local terms energy: -150.970348 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.618 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: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -581.041696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.255894 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.126 local terms energy: -163.575073 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -539.178440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.817263 (E_RNA) where: Base-Base interactions energy: -396.118 where: short stacking energy: -140.954 Base-Backbone interact. energy: 1.443 local terms energy: -145.141777 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -525.972891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.972891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.188542 (E_RNA) where: Base-Base interactions energy: -396.999 where: short stacking energy: -151.757 Base-Backbone interact. energy: 1.641 local terms energy: -130.829588 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -41.762 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: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -502.452088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.452088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.257272 (E_RNA) where: Base-Base interactions energy: -380.031 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.460 local terms energy: -123.765776 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -506.442713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.442713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.837447 (E_RNA) where: Base-Base interactions energy: -368.363 where: short stacking energy: -131.639 Base-Backbone interact. energy: 1.791 local terms energy: -142.264841 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -491.541262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.541262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.137725 (E_RNA) where: Base-Base interactions energy: -364.341 where: short stacking energy: -136.705 Base-Backbone interact. energy: -1.051 local terms energy: -127.797359 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -426.490290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.490290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.434813 (E_RNA) where: Base-Base interactions energy: -316.313 where: short stacking energy: -115.753 Base-Backbone interact. energy: -1.095 local terms energy: -119.025938 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -439.445739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.445739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.999191 (E_RNA) where: Base-Base interactions energy: -329.146 where: short stacking energy: -126.138 Base-Backbone interact. energy: 0.322 local terms energy: -117.175693 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -587.802730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.802730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.127793 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.003 local terms energy: -172.356549 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -587.364596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.364596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.009208 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.001 local terms energy: -160.773146 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -50.067 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: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -574.170836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.170836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.327391 (E_RNA) where: Base-Base interactions energy: -422.997 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.001 local terms energy: -151.329787 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -554.272306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.272306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.714936 (E_RNA) where: Base-Base interactions energy: -409.410 where: short stacking energy: -150.253 Base-Backbone interact. energy: 0.492 local terms energy: -145.796269 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -39.612 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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -513.009075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.009075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.749646 (E_RNA) where: Base-Base interactions energy: -378.027 where: short stacking energy: -138.094 Base-Backbone interact. energy: 2.841 local terms energy: -138.564088 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -509.803577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.803577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.977290 (E_RNA) where: Base-Base interactions energy: -365.466 where: short stacking energy: -136.348 Base-Backbone interact. energy: 0.130 local terms energy: -144.641562 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -35.753 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: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -498.533309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.533309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.366748 (E_RNA) where: Base-Base interactions energy: -365.665 where: short stacking energy: -127.096 Base-Backbone interact. energy: 0.033 local terms energy: -134.734154 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -35.015 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: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -444.293547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.293547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.332701 (E_RNA) where: Base-Base interactions energy: -327.747 where: short stacking energy: -117.930 Base-Backbone interact. energy: -0.388 local terms energy: -125.533702 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 9.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -484.728927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.728927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.083551 (E_RNA) where: Base-Base interactions energy: -348.017 where: short stacking energy: -124.789 Base-Backbone interact. energy: -1.417 local terms energy: -144.236880 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -458.429805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.429805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.797129 (E_RNA) where: Base-Base interactions energy: -336.472 where: short stacking energy: -121.266 Base-Backbone interact. energy: -0.437 local terms energy: -127.240703 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -590.006049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.006049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.207191 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.001 local terms energy: -165.799930 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.084 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: 112 Temperature: 0.950000 Total energy: -586.605890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.605890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.761642 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.001 local terms energy: -161.689245 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -50.170 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: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -579.706545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.706545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.171147 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.002 local terms energy: -157.122612 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -548.383824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.383824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.598272 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -147.281 Base-Backbone interact. energy: 1.829 local terms energy: -148.817841 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -42.196 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: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -513.813557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.813557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.002984 (E_RNA) where: Base-Base interactions energy: -360.575 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.867 local terms energy: -154.561678 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -41.002 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -504.456064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.456064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.565855 (E_RNA) where: Base-Base interactions energy: -369.543 where: short stacking energy: -133.125 Base-Backbone interact. energy: -1.087 local terms energy: -135.936143 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -486.297179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.297179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.240889 (E_RNA) where: Base-Base interactions energy: -364.320 where: short stacking energy: -125.415 Base-Backbone interact. energy: 0.105 local terms energy: -123.026576 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -34.874 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: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -448.793895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.793895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.697439 (E_RNA) where: Base-Base interactions energy: -339.973 where: short stacking energy: -118.392 Base-Backbone interact. energy: 0.211 local terms energy: -116.777757 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -459.315860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.315860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.612089 (E_RNA) where: Base-Base interactions energy: -345.355 where: short stacking energy: -115.200 Base-Backbone interact. energy: -0.086 local terms energy: -116.171094 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -444.767057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.767057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.070963 (E_RNA) where: Base-Base interactions energy: -323.429 where: short stacking energy: -105.948 Base-Backbone interact. energy: 0.378 local terms energy: -128.880481 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -592.690661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.690661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.348640 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.000 local terms energy: -172.045520 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -50.939 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: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -579.660418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.465304 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.001 local terms energy: -157.409786 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -48.293 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: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -578.030183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.030183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378816 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.006 local terms energy: -151.650124 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -529.720397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.720397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.750439 (E_RNA) where: Base-Base interactions energy: -390.865 where: short stacking energy: -143.562 Base-Backbone interact. energy: -0.523 local terms energy: -142.362209 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 4.030 (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: 113 Temperature: 1.100000 Total energy: -535.124730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.124730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.618002 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -148.492 Base-Backbone interact. energy: 1.432 local terms energy: -132.874819 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -42.135 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -505.848279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.848279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.683574 (E_RNA) where: Base-Base interactions energy: -379.837 where: short stacking energy: -125.492 Base-Backbone interact. energy: -0.032 local terms energy: -128.022368 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -505.966194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.966194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.216765 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -132.434 Base-Backbone interact. energy: 2.197 local terms energy: -132.298013 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -39.358 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: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -474.071889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.071889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.666540 (E_RNA) where: Base-Base interactions energy: -350.400 where: short stacking energy: -122.969 Base-Backbone interact. energy: -0.091 local terms energy: -129.120043 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -453.342599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.342599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.104972 (E_RNA) where: Base-Base interactions energy: -324.950 where: short stacking energy: -121.174 Base-Backbone interact. energy: -1.278 local terms energy: -138.811540 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 10.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -438.256610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.256610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.614131 (E_RNA) where: Base-Base interactions energy: -321.833 where: short stacking energy: -114.169 Base-Backbone interact. energy: -1.114 local terms energy: -117.578256 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -598.605734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.605734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664301 (E_RNA) where: Base-Base interactions energy: -441.083 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.041 local terms energy: -157.540040 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -584.486639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.486639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.786569 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.002 local terms energy: -168.133058 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -580.022779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.022779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250756 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.000 local terms energy: -153.303611 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -530.877933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.877933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.382467 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.242 local terms energy: -132.762954 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -532.416897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.416897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.144925 (E_RNA) where: Base-Base interactions energy: -381.967 where: short stacking energy: -142.972 Base-Backbone interact. energy: 1.082 local terms energy: -153.258963 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -520.551455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.551455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.982217 (E_RNA) where: Base-Base interactions energy: -382.201 where: short stacking energy: -137.172 Base-Backbone interact. energy: -0.593 local terms energy: -138.188061 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -38.647 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: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -510.602463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.602463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.025658 (E_RNA) where: Base-Base interactions energy: -385.425 where: short stacking energy: -140.654 Base-Backbone interact. energy: 5.720 local terms energy: -133.987674 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -476.346265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.346265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.828433 (E_RNA) where: Base-Base interactions energy: -355.095 where: short stacking energy: -124.329 Base-Backbone interact. energy: -0.090 local terms energy: -123.825584 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -453.379711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.379711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.431592 (E_RNA) where: Base-Base interactions energy: -341.257 where: short stacking energy: -124.541 Base-Backbone interact. energy: -0.578 local terms energy: -113.597013 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -425.662444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.662444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.200148 (E_RNA) where: Base-Base interactions energy: -330.646 where: short stacking energy: -125.910 Base-Backbone interact. energy: -0.199 local terms energy: -103.496129 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -589.899987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.252301 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.009 local terms energy: -163.463339 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -585.419819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.419819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.657920 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.002 local terms energy: -159.516126 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -574.050434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.050434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.185268 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.055 local terms energy: -152.058200 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -530.938414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.938414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.787460 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -141.618 Base-Backbone interact. energy: 3.402 local terms energy: -144.654012 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -520.597900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.597900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.729072 (E_RNA) where: Base-Base interactions energy: -376.603 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.513 local terms energy: -145.613549 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -532.272770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.272770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.988739 (E_RNA) where: Base-Base interactions energy: -395.849 where: short stacking energy: -138.184 Base-Backbone interact. energy: -0.746 local terms energy: -136.877793 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -512.878676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.878676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.729823 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -136.239 Base-Backbone interact. energy: 0.981 local terms energy: -132.791981 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -37.545 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: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -465.159317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.159317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.275963 (E_RNA) where: Base-Base interactions energy: -343.054 where: short stacking energy: -112.959 Base-Backbone interact. energy: -0.080 local terms energy: -124.142278 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -445.712375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.712375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.796920 (E_RNA) where: Base-Base interactions energy: -324.640 where: short stacking energy: -105.969 Base-Backbone interact. energy: 0.396 local terms energy: -130.070573 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -440.793047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.793047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.934361 (E_RNA) where: Base-Base interactions energy: -323.708 where: short stacking energy: -115.074 Base-Backbone interact. energy: -0.426 local terms energy: -127.800376 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 11.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -594.507021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.507021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.721657 (E_RNA) where: Base-Base interactions energy: -432.528 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.001 local terms energy: -162.192519 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -580.129666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.129666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277599 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.019 local terms energy: -159.137921 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -573.534235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.881949 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.001 local terms energy: -159.792565 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -546.260038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.260038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.045987 (E_RNA) where: Base-Base interactions energy: -408.571 where: short stacking energy: -139.889 Base-Backbone interact. energy: 0.345 local terms energy: -141.154259 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -517.022296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.022296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.485791 (E_RNA) where: Base-Base interactions energy: -383.176 where: short stacking energy: -141.216 Base-Backbone interact. energy: 1.608 local terms energy: -138.487971 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 2.463 (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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -516.059814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.059814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.206501 (E_RNA) where: Base-Base interactions energy: -367.567 where: short stacking energy: -131.909 Base-Backbone interact. energy: 4.139 local terms energy: -154.778668 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -509.332659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.332659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.114615 (E_RNA) where: Base-Base interactions energy: -389.373 where: short stacking energy: -143.346 Base-Backbone interact. energy: 0.361 local terms energy: -121.102575 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -453.273932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.273932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.637381 (E_RNA) where: Base-Base interactions energy: -324.776 where: short stacking energy: -124.030 Base-Backbone interact. energy: -0.148 local terms energy: -137.135229 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 8.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -473.682525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.682525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.640783 (E_RNA) where: Base-Base interactions energy: -359.454 where: short stacking energy: -122.012 Base-Backbone interact. energy: 1.011 local terms energy: -116.197929 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -419.595144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.595144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.729895 (E_RNA) where: Base-Base interactions energy: -309.340 where: short stacking energy: -111.417 Base-Backbone interact. energy: 0.784 local terms energy: -122.174489 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 11.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -594.597206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.756717 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.024 local terms energy: -166.847978 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -581.665613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.665613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.870204 (E_RNA) where: Base-Base interactions energy: -425.172 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.001 local terms energy: -156.697203 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -46.793 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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -580.748905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.914025 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.041 local terms energy: -155.939984 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -50.425 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -523.162341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.162341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.796969 (E_RNA) where: Base-Base interactions energy: -387.302 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.702 local terms energy: -137.203173 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -521.664813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.664813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.232137 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.922 local terms energy: -153.149828 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 2.567 (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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -525.048305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.048305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.625984 (E_RNA) where: Base-Base interactions energy: -389.094 where: short stacking energy: -134.883 Base-Backbone interact. energy: 0.896 local terms energy: -137.427477 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -41.157 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: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -501.459940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.459940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.881733 (E_RNA) where: Base-Base interactions energy: -368.682 where: short stacking energy: -127.242 Base-Backbone interact. energy: -0.916 local terms energy: -137.283802 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -38.218 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -495.160914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.160914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.402420 (E_RNA) where: Base-Base interactions energy: -370.449 where: short stacking energy: -129.492 Base-Backbone interact. energy: 1.482 local terms energy: -126.435042 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -438.566325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.566325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.076633 (E_RNA) where: Base-Base interactions energy: -318.906 where: short stacking energy: -116.862 Base-Backbone interact. energy: -0.724 local terms energy: -126.446645 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -412.142537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.142537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.061719 (E_RNA) where: Base-Base interactions energy: -303.333 where: short stacking energy: -113.056 Base-Backbone interact. energy: 2.281 local terms energy: -119.154603 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -591.189498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.189498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.543160 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.125 local terms energy: -163.785404 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -577.248338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.248338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380911 (E_RNA) where: Base-Base interactions energy: -421.277 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.289 local terms energy: -155.814983 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -577.915930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.915930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.130738 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.122 local terms energy: -154.342937 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -535.355826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.355826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.062855 (E_RNA) where: Base-Base interactions energy: -388.061 where: short stacking energy: -136.119 Base-Backbone interact. energy: 1.046 local terms energy: -149.312598 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -533.492074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.492074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.012194 (E_RNA) where: Base-Base interactions energy: -386.456 where: short stacking energy: -138.874 Base-Backbone interact. energy: 2.437 local terms energy: -149.993378 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -39.829 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: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -516.535776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.535776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.933223 (E_RNA) where: Base-Base interactions energy: -384.343 where: short stacking energy: -142.983 Base-Backbone interact. energy: 0.828 local terms energy: -134.418742 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -510.852157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.852157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.013938 (E_RNA) where: Base-Base interactions energy: -370.873 where: short stacking energy: -128.062 Base-Backbone interact. energy: 0.081 local terms energy: -141.222006 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -489.033503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.033503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.245364 (E_RNA) where: Base-Base interactions energy: -355.946 where: short stacking energy: -132.349 Base-Backbone interact. energy: -1.554 local terms energy: -140.746065 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 9.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -444.011157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.011157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.459513 (E_RNA) where: Base-Base interactions energy: -321.068 where: short stacking energy: -117.542 Base-Backbone interact. energy: -0.002 local terms energy: -129.389350 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 6.448 (S_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: 118 Temperature: 1.350000 Total energy: -423.609698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.609698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.212335 (E_RNA) where: Base-Base interactions energy: -299.087 where: short stacking energy: -113.209 Base-Backbone interact. energy: -1.943 local terms energy: -131.182545 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -584.616098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.616098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.040423 (E_RNA) where: Base-Base interactions energy: -416.510 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.005 local terms energy: -168.524785 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -51.274 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: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -588.664221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.664221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.860499 (E_RNA) where: Base-Base interactions energy: -421.971 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.000 local terms energy: -166.889403 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -52.204 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: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -571.306707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.306707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.877643 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.009 local terms energy: -154.057739 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -538.009330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.009330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.496763 (E_RNA) where: Base-Base interactions energy: -389.614 where: short stacking energy: -138.714 Base-Backbone interact. energy: 0.009 local terms energy: -148.891751 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -524.903892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.903892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.287335 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -136.873 Base-Backbone interact. energy: -1.115 local terms energy: -140.173659 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -512.169139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.169139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.922894 (E_RNA) where: Base-Base interactions energy: -382.910 where: short stacking energy: -141.252 Base-Backbone interact. energy: -0.030 local terms energy: -130.806952 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -522.204199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.204199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.818726 (E_RNA) where: Base-Base interactions energy: -382.183 where: short stacking energy: -141.848 Base-Backbone interact. energy: -1.136 local terms energy: -139.499662 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -39.439 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -461.749312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.749312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.863305 (E_RNA) where: Base-Base interactions energy: -343.142 where: short stacking energy: -111.790 Base-Backbone interact. energy: 2.819 local terms energy: -126.540245 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -474.443387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.443387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.400069 (E_RNA) where: Base-Base interactions energy: -343.777 where: short stacking energy: -120.852 Base-Backbone interact. energy: -0.629 local terms energy: -137.993923 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 7.957 (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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -409.290523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.290523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.499050 (E_RNA) where: Base-Base interactions energy: -305.920 where: short stacking energy: -109.050 Base-Backbone interact. energy: 2.101 local terms energy: -112.680531 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 7.209 (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: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -593.291824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.291824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.515546 (E_RNA) where: Base-Base interactions energy: -436.725 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.000 local terms energy: -156.790537 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -49.651 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: 120 Temperature: 0.950000 Total energy: -586.456627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.781296 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.000 local terms energy: -160.248284 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -574.740765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.740765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024658 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.001 local terms energy: -158.189155 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -552.796340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.796340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.483514 (E_RNA) where: Base-Base interactions energy: -402.042 where: short stacking energy: -147.596 Base-Backbone interact. energy: 0.844 local terms energy: -152.285777 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -41.888 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -521.441083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.441083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.831578 (E_RNA) where: Base-Base interactions energy: -389.375 where: short stacking energy: -143.693 Base-Backbone interact. energy: 9.708 local terms energy: -143.163704 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -40.918 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -511.828476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.828476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.888054 (E_RNA) where: Base-Base interactions energy: -366.267 where: short stacking energy: -129.863 Base-Backbone interact. energy: 0.112 local terms energy: -148.733059 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -40.116 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: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -507.650961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.650961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.587985 (E_RNA) where: Base-Base interactions energy: -381.072 where: short stacking energy: -132.450 Base-Backbone interact. energy: 0.185 local terms energy: -128.845504 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -448.660293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.660293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.964535 (E_RNA) where: Base-Base interactions energy: -333.728 where: short stacking energy: -116.456 Base-Backbone interact. energy: -0.016 local terms energy: -119.220715 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -464.724773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.724773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.911246 (E_RNA) where: Base-Base interactions energy: -347.377 where: short stacking energy: -133.173 Base-Backbone interact. energy: 0.111 local terms energy: -120.645589 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -384.571719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.571719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.023609 (E_RNA) where: Base-Base interactions energy: -279.804 where: short stacking energy: -107.725 Base-Backbone interact. energy: 0.382 local terms energy: -124.601994 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 19.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -601.770079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.770079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.919625 (E_RNA) where: Base-Base interactions energy: -436.478 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.001 local terms energy: -165.759282 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -573.422779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.422779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.877056 (E_RNA) where: Base-Base interactions energy: -418.055 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.001 local terms energy: -156.249787 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -582.867843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.867843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411129 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.006 local terms energy: -161.990853 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -540.965501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.965501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.667371 (E_RNA) where: Base-Base interactions energy: -397.807 where: short stacking energy: -144.096 Base-Backbone interact. energy: -1.138 local terms energy: -142.722087 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -524.540063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.540063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.841059 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -148.859 Base-Backbone interact. energy: -0.945 local terms energy: -127.545208 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -38.934 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: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -525.289466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.289466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.561210 (E_RNA) where: Base-Base interactions energy: -391.221 where: short stacking energy: -143.363 Base-Backbone interact. energy: -2.431 local terms energy: -133.215770 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -504.376829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.376829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.442127 (E_RNA) where: Base-Base interactions energy: -374.271 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.341 local terms energy: -132.352668 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -490.522090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.522090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.058165 (E_RNA) where: Base-Base interactions energy: -372.901 where: short stacking energy: -128.739 Base-Backbone interact. energy: -0.704 local terms energy: -118.452490 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -438.025510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.025510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.933128 (E_RNA) where: Base-Base interactions energy: -326.901 where: short stacking energy: -109.011 Base-Backbone interact. energy: -0.400 local terms energy: -113.632585 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -375.038447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.038447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.063262 (E_RNA) where: Base-Base interactions energy: -300.037 where: short stacking energy: -115.237 Base-Backbone interact. energy: -0.925 local terms energy: -86.100519 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 12.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -599.070249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.070249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.216230 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.002 local terms energy: -171.229545 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -573.960270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.960270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.113904 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.202 local terms energy: -157.201188 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -575.925005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368547 (E_RNA) where: Base-Base interactions energy: -417.755 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.589 local terms energy: -158.125244 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.444 (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: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -535.688090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.688090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.226672 (E_RNA) where: Base-Base interactions energy: -394.741 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.795 local terms energy: -142.690259 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -42.833 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: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -541.513064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.513064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.212280 (E_RNA) where: Base-Base interactions energy: -398.020 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.931 local terms energy: -143.261291 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -508.686712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.686712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.263524 (E_RNA) where: Base-Base interactions energy: -370.673 where: short stacking energy: -141.191 Base-Backbone interact. energy: -0.286 local terms energy: -139.304307 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -510.398726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.398726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.675345 (E_RNA) where: Base-Base interactions energy: -385.553 where: short stacking energy: -139.259 Base-Backbone interact. energy: 4.534 local terms energy: -134.852196 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -484.824294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.824294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.641486 (E_RNA) where: Base-Base interactions energy: -355.531 where: short stacking energy: -125.192 Base-Backbone interact. energy: -0.696 local terms energy: -129.466059 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -395.604559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.604559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.522625 (E_RNA) where: Base-Base interactions energy: -298.655 where: short stacking energy: -103.356 Base-Backbone interact. energy: -1.263 local terms energy: -107.604534 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 11.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -370.855057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.855057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.031732 (E_RNA) where: Base-Base interactions energy: -277.647 where: short stacking energy: -98.421 Base-Backbone interact. energy: 0.450 local terms energy: -101.834334 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -598.384676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.384676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.693113 (E_RNA) where: Base-Base interactions energy: -430.979 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.001 local terms energy: -167.712724 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -573.167700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.167700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827246 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.004 local terms energy: -155.192221 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -46.755 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -575.898892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035051 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.127 local terms energy: -152.843408 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.601 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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -523.498084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.498084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.635956 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -132.877 Base-Backbone interact. energy: -0.642 local terms energy: -144.502235 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -531.002565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.002565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.003940 (E_RNA) where: Base-Base interactions energy: -387.824 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.580 local terms energy: -143.599709 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -524.683935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.683935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.250773 (E_RNA) where: Base-Base interactions energy: -392.909 where: short stacking energy: -140.171 Base-Backbone interact. energy: 0.978 local terms energy: -133.320284 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -504.107816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.107816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.861761 (E_RNA) where: Base-Base interactions energy: -371.689 where: short stacking energy: -135.946 Base-Backbone interact. energy: 2.294 local terms energy: -137.231729 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 1.754 (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: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -385.326159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.326159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.198615 (E_RNA) where: Base-Base interactions energy: -302.362 where: short stacking energy: -105.767 Base-Backbone interact. energy: -0.332 local terms energy: -92.504482 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -459.012407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.012407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.972354 (E_RNA) where: Base-Base interactions energy: -341.927 where: short stacking energy: -126.366 Base-Backbone interact. energy: -0.545 local terms energy: -118.500174 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -366.538973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.538973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.301029 (E_RNA) where: Base-Base interactions energy: -273.719 where: short stacking energy: -87.573 Base-Backbone interact. energy: 3.132 local terms energy: -105.713571 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 9.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -574.740414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.740414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.819950 (E_RNA) where: Base-Base interactions energy: -423.291 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.327 local terms energy: -151.201974 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -46.642 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: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -587.368090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.762535 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.001 local terms energy: -156.066708 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -580.582401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.948777 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.001 local terms energy: -161.871501 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -48.456 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -529.628139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.628139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.715609 (E_RNA) where: Base-Base interactions energy: -381.832 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.812 local terms energy: -150.757654 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -509.672620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.672620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.286016 (E_RNA) where: Base-Base interactions energy: -381.254 where: short stacking energy: -141.684 Base-Backbone interact. energy: 0.585 local terms energy: -130.793256 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 1.613 (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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -525.687794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.687794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.294743 (E_RNA) where: Base-Base interactions energy: -389.977 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.389 local terms energy: -135.928365 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -504.598754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.598754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.436411 (E_RNA) where: Base-Base interactions energy: -373.044 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.332 local terms energy: -134.060757 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -395.482132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.482132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.815400 (E_RNA) where: Base-Base interactions energy: -285.210 where: short stacking energy: -107.627 Base-Backbone interact. energy: 0.667 local terms energy: -120.272687 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 9.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -467.517560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.517560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.498331 (E_RNA) where: Base-Base interactions energy: -351.492 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.216 local terms energy: -120.092682 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -393.737928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.737928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.131694 (E_RNA) where: Base-Base interactions energy: -317.645 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.099 local terms energy: -81.431070 where: bonds (distance) C4'-P energy: -9.890 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -0.761 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -584.491885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.491885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.706266 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.239 local terms energy: -159.232631 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -587.114614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.114614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214449 (E_RNA) where: Base-Base interactions energy: -426.403 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.002 local terms energy: -160.809467 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -574.550722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.550722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.587544 (E_RNA) where: Base-Base interactions energy: -424.139 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.005 local terms energy: -150.443048 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -554.757801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.757801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.869956 (E_RNA) where: Base-Base interactions energy: -406.002 where: short stacking energy: -146.333 Base-Backbone interact. energy: 0.372 local terms energy: -152.310367 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -524.070879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.070879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.325203 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.116 local terms energy: -138.235158 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -496.731617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.731617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.077739 (E_RNA) where: Base-Base interactions energy: -360.465 where: short stacking energy: -129.569 Base-Backbone interact. energy: 4.843 local terms energy: -143.455479 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -41.496 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -509.899974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.899974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.552101 (E_RNA) where: Base-Base interactions energy: -382.162 where: short stacking energy: -141.144 Base-Backbone interact. energy: 0.321 local terms energy: -130.051838 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -494.656278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.656278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.528172 (E_RNA) where: Base-Base interactions energy: -372.151 where: short stacking energy: -134.923 Base-Backbone interact. energy: -1.269 local terms energy: -125.767863 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -378.920115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.920115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.296895 (E_RNA) where: Base-Base interactions energy: -273.265 where: short stacking energy: -102.528 Base-Backbone interact. energy: -1.143 local terms energy: -117.888672 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 13.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -385.689814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.689814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.012040 (E_RNA) where: Base-Base interactions energy: -300.243 where: short stacking energy: -105.133 Base-Backbone interact. energy: -0.380 local terms energy: -101.004898 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 14.322 (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: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -592.776838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.776838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.909544 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.001 local terms energy: -160.901419 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -580.028134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.028134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.560776 (E_RNA) where: Base-Base interactions energy: -429.821 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.579 local terms energy: -150.160551 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -571.048139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.048139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.118505 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.053 local terms energy: -153.622900 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -540.234047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.234047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.004102 (E_RNA) where: Base-Base interactions energy: -393.600 where: short stacking energy: -139.882 Base-Backbone interact. energy: -1.056 local terms energy: -149.017874 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -537.661775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.661775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.852928 (E_RNA) where: Base-Base interactions energy: -394.306 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.617 local terms energy: -142.929944 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -41.418 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: 126 Temperature: 1.150000 Total energy: -502.653668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.653668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.990601 (E_RNA) where: Base-Base interactions energy: -366.448 where: short stacking energy: -142.425 Base-Backbone interact. energy: -0.038 local terms energy: -138.504861 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -501.315563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.315563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.181122 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -130.877 Base-Backbone interact. energy: -1.279 local terms energy: -137.692005 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -497.764883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.764883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.699700 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -138.793 Base-Backbone interact. energy: 4.338 local terms energy: -116.441751 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -381.696396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.696396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.635305 (E_RNA) where: Base-Base interactions energy: -283.266 where: short stacking energy: -107.560 Base-Backbone interact. energy: -0.246 local terms energy: -112.458625 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 12.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -367.658284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.658284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.897709 (E_RNA) where: Base-Base interactions energy: -270.191 where: short stacking energy: -99.117 Base-Backbone interact. energy: -1.221 local terms energy: -110.669356 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 14.239 (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: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -590.920048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.920048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102118 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.001 local terms energy: -169.265651 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -51.341 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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -581.046539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.046539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.268868 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.006 local terms energy: -155.558971 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -573.035159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.035159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083434 (E_RNA) where: Base-Base interactions energy: -421.676 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.001 local terms energy: -151.405977 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -536.112768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.112768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.411725 (E_RNA) where: Base-Base interactions energy: -388.629 where: short stacking energy: -141.184 Base-Backbone interact. energy: -0.352 local terms energy: -150.531833 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -537.283090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.283090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.023007 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.253 local terms energy: -127.892405 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -515.518493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.518493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.016156 (E_RNA) where: Base-Base interactions energy: -382.784 where: short stacking energy: -140.530 Base-Backbone interact. energy: 3.431 local terms energy: -136.671119 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -472.352286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.352286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.500238 (E_RNA) where: Base-Base interactions energy: -358.789 where: short stacking energy: -133.806 Base-Backbone interact. energy: -0.320 local terms energy: -116.391240 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -499.651686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.651686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.079153 (E_RNA) where: Base-Base interactions energy: -373.643 where: short stacking energy: -134.698 Base-Backbone interact. energy: 0.122 local terms energy: -127.558022 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -363.401514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.401514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.432142 (E_RNA) where: Base-Base interactions energy: -270.167 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.726 local terms energy: -102.792823 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 9.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -352.987778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.987778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.410453 (E_RNA) where: Base-Base interactions energy: -269.835 where: short stacking energy: -97.491 Base-Backbone interact. energy: 0.035 local terms energy: -100.040038 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 16.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -601.529646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.529646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.726754 (E_RNA) where: Base-Base interactions energy: -434.558 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.003 local terms energy: -167.523701 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -578.869691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.869691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.369320 (E_RNA) where: Base-Base interactions energy: -415.667 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.020 local terms energy: -163.682136 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -580.753315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.753315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.263621 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.000 local terms energy: -159.637000 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -540.720122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.720122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.161317 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.910 local terms energy: -137.911629 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -534.768237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.768237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.974805 (E_RNA) where: Base-Base interactions energy: -397.266 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.356 local terms energy: -138.701309 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -505.956528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.956528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.290489 (E_RNA) where: Base-Base interactions energy: -367.042 where: short stacking energy: -140.502 Base-Backbone interact. energy: -0.599 local terms energy: -140.649879 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 2.334 (S_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: -514.422340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.422340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.317878 (E_RNA) where: Base-Base interactions energy: -380.531 where: short stacking energy: -135.914 Base-Backbone interact. energy: -0.107 local terms energy: -134.679780 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -503.435220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.435220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.875185 (E_RNA) where: Base-Base interactions energy: -371.294 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.250 local terms energy: -134.331048 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -366.642154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.642154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.501941 (E_RNA) where: Base-Base interactions energy: -270.819 where: short stacking energy: -91.629 Base-Backbone interact. energy: -0.207 local terms energy: -106.688925 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -366.045066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.045066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.927057 (E_RNA) where: Base-Base interactions energy: -287.168 where: short stacking energy: -110.597 Base-Backbone interact. energy: 0.156 local terms energy: -93.915014 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 14.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -593.523836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.523836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777644 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.001 local terms energy: -158.705712 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.886 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: 129 Temperature: 0.950000 Total energy: -589.105613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.105613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.271793 (E_RNA) where: Base-Base interactions energy: -421.431 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.003 local terms energy: -167.837922 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.522 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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -577.780238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.780238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.023671 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.001 local terms energy: -164.771166 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -531.447073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.447073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.206082 (E_RNA) where: Base-Base interactions energy: -386.922 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.554 local terms energy: -145.777487 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -536.182846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.182846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.741447 (E_RNA) where: Base-Base interactions energy: -400.740 where: short stacking energy: -147.697 Base-Backbone interact. energy: -0.708 local terms energy: -135.807463 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -515.510540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.510540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.439807 (E_RNA) where: Base-Base interactions energy: -374.722 where: short stacking energy: -132.088 Base-Backbone interact. energy: 1.138 local terms energy: -143.855436 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -39.823 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -494.691175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.691175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.291915 (E_RNA) where: Base-Base interactions energy: -381.555 where: short stacking energy: -139.076 Base-Backbone interact. energy: 0.979 local terms energy: -116.716246 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -541.864469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.864469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.057256 (E_RNA) where: Base-Base interactions energy: -395.949 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.018 local terms energy: -146.089501 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -47.872 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: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -366.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.194770 (E_RNA) where: Base-Base interactions energy: -281.316 where: short stacking energy: -97.018 Base-Backbone interact. energy: 0.432 local terms energy: -97.575570 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -374.375624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.375624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.146272 (E_RNA) where: Base-Base interactions energy: -289.287 where: short stacking energy: -101.017 Base-Backbone interact. energy: 0.492 local terms energy: -99.351663 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 13.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -592.944439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.944439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.173758 (E_RNA) where: Base-Base interactions energy: -436.752 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.003 local terms energy: -156.418523 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -590.864028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981162 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.001 local terms energy: -164.153390 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.259 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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -537.302578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.302578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.231677 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -142.394 Base-Backbone interact. energy: -1.388 local terms energy: -145.174811 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -40.947 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -568.938571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.938571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273480 (E_RNA) where: Base-Base interactions energy: -410.423 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.001 local terms energy: -159.929965 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -539.521667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.521667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.982936 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.286 local terms energy: -140.920924 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -519.693368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.693368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.315357 (E_RNA) where: Base-Base interactions energy: -385.486 where: short stacking energy: -136.095 Base-Backbone interact. energy: 4.477 local terms energy: -140.306398 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -547.824656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.824656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.101330 (E_RNA) where: Base-Base interactions energy: -401.705 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.003 local terms energy: -146.394018 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -48.006 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -492.870096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.870096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.910407 (E_RNA) where: Base-Base interactions energy: -368.926 where: short stacking energy: -131.105 Base-Backbone interact. energy: -0.470 local terms energy: -126.955494 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -422.734550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.734550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.738563 (E_RNA) where: Base-Base interactions energy: -315.870 where: short stacking energy: -112.172 Base-Backbone interact. energy: 2.329 local terms energy: -124.197644 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 15.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -370.633424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.633424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.245920 (E_RNA) where: Base-Base interactions energy: -267.782 where: short stacking energy: -97.951 Base-Backbone interact. energy: -0.430 local terms energy: -114.880205 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 11.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -602.311075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.311075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.552698 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.037 local terms energy: -170.526011 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -49.357 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: 131 Temperature: 0.950000 Total energy: -585.742648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.742648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024364 (E_RNA) where: Base-Base interactions energy: -428.486 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.607 local terms energy: -156.931128 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -546.757446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.757446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.380665 (E_RNA) where: Base-Base interactions energy: -397.264 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.105 local terms energy: -150.011086 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -571.923801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.923801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.133626 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.003 local terms energy: -146.634562 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -532.502534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.502534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.785316 (E_RNA) where: Base-Base interactions energy: -394.159 where: short stacking energy: -143.011 Base-Backbone interact. energy: 2.850 local terms energy: -144.939500 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -548.180874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.180874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.799210 (E_RNA) where: Base-Base interactions energy: -406.268 where: short stacking energy: -153.913 Base-Backbone interact. energy: -0.016 local terms energy: -142.514948 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -500.341982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.341982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.997316 (E_RNA) where: Base-Base interactions energy: -364.879 where: short stacking energy: -129.115 Base-Backbone interact. energy: 1.506 local terms energy: -137.624390 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -39.682 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: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -501.592588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.592588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.490750 (E_RNA) where: Base-Base interactions energy: -361.395 where: short stacking energy: -125.232 Base-Backbone interact. energy: 1.254 local terms energy: -143.350082 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -413.836750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.836750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.475196 (E_RNA) where: Base-Base interactions energy: -303.693 where: short stacking energy: -107.019 Base-Backbone interact. energy: 0.522 local terms energy: -119.942957 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -354.701344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.701344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.432633 (E_RNA) where: Base-Base interactions energy: -269.911 where: short stacking energy: -110.620 Base-Backbone interact. energy: 6.913 local terms energy: -118.267411 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 25.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -589.149246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.149246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381404 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.003 local terms energy: -169.344579 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -587.043750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.043750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.224392 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.001 local terms energy: -164.623857 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.431 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: 132 Temperature: 1.000000 Total energy: -579.007301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.007301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.844280 (E_RNA) where: Base-Base interactions energy: -420.429 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.007 local terms energy: -159.409138 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -542.176132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.176132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.662187 (E_RNA) where: Base-Base interactions energy: -394.033 where: short stacking energy: -140.966 Base-Backbone interact. energy: -0.759 local terms energy: -147.870282 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -42.727 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: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -550.211743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.886563 (E_RNA) where: Base-Base interactions energy: -395.267 where: short stacking energy: -148.249 Base-Backbone interact. energy: -0.122 local terms energy: -155.497295 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -512.891813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.891813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.544619 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -139.993 Base-Backbone interact. energy: -0.091 local terms energy: -123.607262 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -504.864482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.864482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.569656 (E_RNA) where: Base-Base interactions energy: -366.207 where: short stacking energy: -133.663 Base-Backbone interact. energy: 0.208 local terms energy: -141.967408 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -509.459022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.459022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.628403 (E_RNA) where: Base-Base interactions energy: -374.612 where: short stacking energy: -133.910 Base-Backbone interact. energy: 2.414 local terms energy: -142.430108 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -393.641926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.641926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.478662 (E_RNA) where: Base-Base interactions energy: -296.354 where: short stacking energy: -101.031 Base-Backbone interact. energy: 0.286 local terms energy: -114.189300 where: bonds (distance) C4'-P energy: -8.847 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 11.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.778 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -378.008630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.008630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.112162 (E_RNA) where: Base-Base interactions energy: -279.280 where: short stacking energy: -94.301 Base-Backbone interact. energy: -1.769 local terms energy: -112.103069 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 14.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -587.042451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.042451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.474582 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.006 local terms energy: -156.879148 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -50.398 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -594.529071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.529071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591250 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.004 local terms energy: -170.766259 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.062 (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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -573.624358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.624358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.990278 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.019 local terms energy: -156.981082 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -47.210 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -576.472775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.472775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.677681 (E_RNA) where: Base-Base interactions energy: -419.322 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.005 local terms energy: -157.350674 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -519.959523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.959523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.668238 (E_RNA) where: Base-Base interactions energy: -387.578 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.596 local terms energy: -132.494007 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -520.600170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.600170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.776602 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -139.665 Base-Backbone interact. energy: 1.009 local terms energy: -138.574751 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -37.303 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -481.021552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.021552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.612660 (E_RNA) where: Base-Base interactions energy: -355.189 where: short stacking energy: -132.597 Base-Backbone interact. energy: 0.734 local terms energy: -129.157173 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -492.940265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.940265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.524186 (E_RNA) where: Base-Base interactions energy: -364.361 where: short stacking energy: -130.003 Base-Backbone interact. energy: 1.334 local terms energy: -132.497164 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -391.809196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.809196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.547422 (E_RNA) where: Base-Base interactions energy: -299.506 where: short stacking energy: -105.989 Base-Backbone interact. energy: 0.053 local terms energy: -107.249309 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 11.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -387.779989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.779989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.051644 (E_RNA) where: Base-Base interactions energy: -290.314 where: short stacking energy: -95.436 Base-Backbone interact. energy: -0.345 local terms energy: -107.623033 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 9.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -589.727431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.727431 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.001 local terms energy: -160.792818 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -583.432709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.432709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.708380 (E_RNA) where: Base-Base interactions energy: -431.603 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.001 local terms energy: -152.104826 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -51.133 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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -571.235289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.453822 (E_RNA) where: Base-Base interactions energy: -407.873 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.047 local terms energy: -163.534447 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -570.404707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.404707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.805072 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.006 local terms energy: -163.195873 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -48.743 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: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -532.863215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.863215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.425800 (E_RNA) where: Base-Base interactions energy: -388.746 where: short stacking energy: -144.359 Base-Backbone interact. energy: 0.965 local terms energy: -147.566395 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 1.563 (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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -494.683936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.683936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.695623 (E_RNA) where: Base-Base interactions energy: -365.901 where: short stacking energy: -127.074 Base-Backbone interact. energy: -1.255 local terms energy: -128.539312 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -509.317125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.317125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.864423 (E_RNA) where: Base-Base interactions energy: -367.884 where: short stacking energy: -132.009 Base-Backbone interact. energy: 1.174 local terms energy: -144.154705 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -38.557 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: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -480.806416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.806416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.950059 (E_RNA) where: Base-Base interactions energy: -370.717 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.580 local terms energy: -110.652841 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -373.707743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.707743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.979120 (E_RNA) where: Base-Base interactions energy: -276.247 where: short stacking energy: -95.066 Base-Backbone interact. energy: -0.268 local terms energy: -110.914067 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 11.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -366.469439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.469439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.715600 (E_RNA) where: Base-Base interactions energy: -261.487 where: short stacking energy: -101.070 Base-Backbone interact. energy: -2.104 local terms energy: -118.124719 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 15.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -589.074047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163894 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.000 local terms energy: -165.463435 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -584.730291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.213965 (E_RNA) where: Base-Base interactions energy: -420.534 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.002 local terms energy: -164.678742 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -587.058704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.058704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.322720 (E_RNA) where: Base-Base interactions energy: -419.958 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.001 local terms energy: -167.363175 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.394 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: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -567.590346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.590346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.060406 (E_RNA) where: Base-Base interactions energy: -414.900 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.002 local terms energy: -153.158818 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -536.184594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.184594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.042251 (E_RNA) where: Base-Base interactions energy: -396.396 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.113 local terms energy: -141.117665 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -522.324603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.324603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.008944 (E_RNA) where: Base-Base interactions energy: -375.300 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.107 local terms energy: -148.601474 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -491.731490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.731490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.477640 (E_RNA) where: Base-Base interactions energy: -360.865 where: short stacking energy: -130.386 Base-Backbone interact. energy: -0.636 local terms energy: -132.686765 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -492.348144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.348144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.396418 (E_RNA) where: Base-Base interactions energy: -361.215 where: short stacking energy: -128.590 Base-Backbone interact. energy: -0.074 local terms energy: -134.106909 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -382.349865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.349865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.734472 (E_RNA) where: Base-Base interactions energy: -281.456 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.106 local terms energy: -112.172348 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 11.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -385.164966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.164966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.977397 (E_RNA) where: Base-Base interactions energy: -287.501 where: short stacking energy: -108.593 Base-Backbone interact. energy: -0.441 local terms energy: -112.035112 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 14.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -593.970800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.970800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.329184 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.038 local terms energy: -163.367361 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -582.995234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272920 (E_RNA) where: Base-Base interactions energy: -424.025 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.122 local terms energy: -159.125871 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -577.219722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.487090 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.000 local terms energy: -161.556691 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -571.245066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.245066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.965593 (E_RNA) where: Base-Base interactions energy: -411.885 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.003 local terms energy: -160.076949 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -507.576439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.576439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.754490 (E_RNA) where: Base-Base interactions energy: -377.376 where: short stacking energy: -134.350 Base-Backbone interact. energy: -0.179 local terms energy: -132.920180 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -514.160525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.160525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.009005 (E_RNA) where: Base-Base interactions energy: -380.294 where: short stacking energy: -139.940 Base-Backbone interact. energy: 0.577 local terms energy: -136.110181 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -496.589121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.589121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.771443 (E_RNA) where: Base-Base interactions energy: -360.768 where: short stacking energy: -129.401 Base-Backbone interact. energy: 3.048 local terms energy: -142.050708 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 3.182 (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: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -480.532555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.532555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.839387 (E_RNA) where: Base-Base interactions energy: -355.526 where: short stacking energy: -127.909 Base-Backbone interact. energy: 2.936 local terms energy: -131.249043 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -444.293298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.293298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.249431 (E_RNA) where: Base-Base interactions energy: -335.683 where: short stacking energy: -121.123 Base-Backbone interact. energy: 0.381 local terms energy: -114.220661 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -412.222012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.222012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.792810 (E_RNA) where: Base-Base interactions energy: -315.703 where: short stacking energy: -114.611 Base-Backbone interact. energy: 0.153 local terms energy: -101.242280 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -585.820310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.981051 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.003 local terms energy: -163.120832 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.151 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -584.427630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.427630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.657016 (E_RNA) where: Base-Base interactions energy: -424.037 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.003 local terms energy: -160.616926 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -576.181076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.181076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.277143 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.004 local terms energy: -163.649178 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -576.082485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.082485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.308748 (E_RNA) where: Base-Base interactions energy: -420.480 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.001 local terms energy: -155.828024 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.599 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -509.205572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.205572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.955053 (E_RNA) where: Base-Base interactions energy: -378.982 where: short stacking energy: -133.218 Base-Backbone interact. energy: -0.516 local terms energy: -130.456919 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -511.633575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.633575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.375862 (E_RNA) where: Base-Base interactions energy: -388.331 where: short stacking energy: -139.239 Base-Backbone interact. energy: 5.960 local terms energy: -130.695310 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -492.128993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.128993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.395728 (E_RNA) where: Base-Base interactions energy: -361.506 where: short stacking energy: -133.337 Base-Backbone interact. energy: 1.594 local terms energy: -136.483444 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -41.900 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: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -480.267251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.267251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.965539 (E_RNA) where: Base-Base interactions energy: -359.196 where: short stacking energy: -121.934 Base-Backbone interact. energy: 0.192 local terms energy: -123.969797 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -481.835068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.835068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.584447 (E_RNA) where: Base-Base interactions energy: -364.521 where: short stacking energy: -130.453 Base-Backbone interact. energy: 5.443 local terms energy: -124.506159 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -370.624099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.624099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.217244 (E_RNA) where: Base-Base interactions energy: -274.219 where: short stacking energy: -106.212 Base-Backbone interact. energy: -0.278 local terms energy: -106.720701 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 10.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -584.447399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.447399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370859 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.580 local terms energy: -158.032221 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -584.615954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.615954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.075166 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.001 local terms energy: -156.917374 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.879 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: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -579.393797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.393797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534567 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.035 local terms energy: -156.653650 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -569.342006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.342006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.658692 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.001 local terms energy: -160.718158 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -529.657655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.657655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.097043 (E_RNA) where: Base-Base interactions energy: -389.670 where: short stacking energy: -141.528 Base-Backbone interact. energy: 0.848 local terms energy: -143.880537 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -512.196635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.196635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.400144 (E_RNA) where: Base-Base interactions energy: -377.652 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.029 local terms energy: -137.719401 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -489.702559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.702559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.013911 (E_RNA) where: Base-Base interactions energy: -357.251 where: short stacking energy: -125.737 Base-Backbone interact. energy: -1.583 local terms energy: -133.450052 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -488.212688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.212688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.844847 (E_RNA) where: Base-Base interactions energy: -361.064 where: short stacking energy: -133.436 Base-Backbone interact. energy: -1.955 local terms energy: -128.825615 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -480.217691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.217691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.070887 (E_RNA) where: Base-Base interactions energy: -351.704 where: short stacking energy: -119.324 Base-Backbone interact. energy: 0.209 local terms energy: -129.576119 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -379.968055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.968055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.764870 (E_RNA) where: Base-Base interactions energy: -281.140 where: short stacking energy: -95.769 Base-Backbone interact. energy: -0.213 local terms energy: -115.414175 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 16.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -587.114389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.114389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.245709 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.000 local terms energy: -161.461025 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -581.376923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.376923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.510423 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.001 local terms energy: -157.355343 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -571.770278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.770278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.406796 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.213 local terms energy: -156.678224 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -537.816291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.816291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.568698 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -141.944 Base-Backbone interact. energy: 2.135 local terms energy: -146.571581 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -566.604436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.604436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.159673 (E_RNA) where: Base-Base interactions energy: -401.255 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.000 local terms energy: -165.904239 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -526.516448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.516448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.963007 (E_RNA) where: Base-Base interactions energy: -385.828 where: short stacking energy: -142.672 Base-Backbone interact. energy: 0.760 local terms energy: -143.894726 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -512.069000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.069000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.427058 (E_RNA) where: Base-Base interactions energy: -380.189 where: short stacking energy: -145.145 Base-Backbone interact. energy: 5.171 local terms energy: -139.409041 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -508.787567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.787567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.520032 (E_RNA) where: Base-Base interactions energy: -371.400 where: short stacking energy: -141.052 Base-Backbone interact. energy: 0.544 local terms energy: -142.664019 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -498.169787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.169787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.721320 (E_RNA) where: Base-Base interactions energy: -357.987 where: short stacking energy: -129.883 Base-Backbone interact. energy: 0.500 local terms energy: -144.234441 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -400.328514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.328514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.372109 (E_RNA) where: Base-Base interactions energy: -300.767 where: short stacking energy: -93.497 Base-Backbone interact. energy: 3.257 local terms energy: -110.862190 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -591.341971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.341971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.495110 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.002 local terms energy: -161.439320 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -51.034 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: 140 Temperature: 0.950000 Total energy: -585.225036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.310656 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.211 local terms energy: -161.110088 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -535.854692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.854692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.111470 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -146.645 Base-Backbone interact. energy: -1.354 local terms energy: -135.959484 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -574.721646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.721646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.353194 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -161.293 Base-Backbone interact. energy: 0.517 local terms energy: -153.726576 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -527.716910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.716910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.120513 (E_RNA) where: Base-Base interactions energy: -381.550 where: short stacking energy: -139.297 Base-Backbone interact. energy: 0.266 local terms energy: -146.837027 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -39.099 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: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -551.033895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.033895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.479938 (E_RNA) where: Base-Base interactions energy: -405.799 where: short stacking energy: -153.819 Base-Backbone interact. energy: 0.127 local terms energy: -145.807457 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -49.457 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -493.764865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.764865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.583201 (E_RNA) where: Base-Base interactions energy: -368.035 where: short stacking energy: -131.555 Base-Backbone interact. energy: -0.630 local terms energy: -129.918264 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -480.894683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.894683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.615373 (E_RNA) where: Base-Base interactions energy: -361.609 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.073 local terms energy: -122.247277 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -478.867243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.867243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.640968 (E_RNA) where: Base-Base interactions energy: -352.183 where: short stacking energy: -128.550 Base-Backbone interact. energy: -0.551 local terms energy: -128.907270 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -38.561 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: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -417.156313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.156313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.903797 (E_RNA) where: Base-Base interactions energy: -318.632 where: short stacking energy: -114.613 Base-Backbone interact. energy: -0.476 local terms energy: -115.795971 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 17.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -601.792519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.792519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.890535 (E_RNA) where: Base-Base interactions energy: -428.446 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.001 local terms energy: -173.444178 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -50.584 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: 141 Temperature: 0.950000 Total energy: -585.954415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.954415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.368962 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.000 local terms energy: -153.910470 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -50.724 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -542.489800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.489800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.822806 (E_RNA) where: Base-Base interactions energy: -402.124 where: short stacking energy: -150.922 Base-Backbone interact. energy: -1.841 local terms energy: -139.857674 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -532.279292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.279292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.978527 (E_RNA) where: Base-Base interactions energy: -398.934 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.382 local terms energy: -135.662351 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -554.350229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.350229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.924731 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.190 local terms energy: -152.863600 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -516.596284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.596284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.860112 (E_RNA) where: Base-Base interactions energy: -374.034 where: short stacking energy: -138.689 Base-Backbone interact. energy: 0.547 local terms energy: -144.372958 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -547.646834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.646834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.873515 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.014 local terms energy: -138.177550 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.314 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: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -484.999041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.999041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.384704 (E_RNA) where: Base-Base interactions energy: -354.097 where: short stacking energy: -128.141 Base-Backbone interact. energy: -0.749 local terms energy: -132.538868 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -486.947090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.947090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.412290 (E_RNA) where: Base-Base interactions energy: -346.168 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.413 local terms energy: -141.830604 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -39.418 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -376.292863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.292863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.665544 (E_RNA) where: Base-Base interactions energy: -300.154 where: short stacking energy: -105.636 Base-Backbone interact. energy: -0.766 local terms energy: -86.665728 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: 0.912 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.920 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -596.686559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.956993 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.001 local terms energy: -169.834811 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -589.178239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986982 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.280 local terms energy: -165.158131 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -50.261 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -541.868181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.868181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.783011 (E_RNA) where: Base-Base interactions energy: -396.765 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.601 local terms energy: -147.417664 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -529.488200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.488200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.058673 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.084 local terms energy: -138.629135 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -565.507104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.507104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.240294 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.122 local terms energy: -160.087845 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -522.828359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.828359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.283928 (E_RNA) where: Base-Base interactions energy: -384.010 where: short stacking energy: -142.220 Base-Backbone interact. energy: -0.557 local terms energy: -140.717700 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -544.666082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.666082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.371311 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.014 local terms energy: -140.004484 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -46.763 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: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -480.733222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.733222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.535868 (E_RNA) where: Base-Base interactions energy: -350.894 where: short stacking energy: -123.864 Base-Backbone interact. energy: -0.306 local terms energy: -136.302973 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -477.231702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.231702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.804720 (E_RNA) where: Base-Base interactions energy: -352.293 where: short stacking energy: -130.287 Base-Backbone interact. energy: -1.247 local terms energy: -125.540530 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -443.087204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.087204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.451635 (E_RNA) where: Base-Base interactions energy: -336.843 where: short stacking energy: -122.667 Base-Backbone interact. energy: 1.865 local terms energy: -117.473453 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -597.170297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.170297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.479720 (E_RNA) where: Base-Base interactions energy: -438.553 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.006 local terms energy: -158.921413 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.132 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -586.232391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.232391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603076 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.290 local terms energy: -165.515287 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -51.333 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: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -531.403790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.403790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.115543 (E_RNA) where: Base-Base interactions energy: -393.540 where: short stacking energy: -139.801 Base-Backbone interact. energy: 0.264 local terms energy: -139.839528 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -568.751364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.751364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169397 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.000 local terms energy: -157.977923 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -531.877361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.877361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.339487 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -144.280 Base-Backbone interact. energy: -0.643 local terms energy: -141.766550 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -553.632027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.632027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.521863 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -146.618 Base-Backbone interact. energy: 0.302 local terms energy: -150.662339 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -508.712418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.712418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.013462 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -124.295 Base-Backbone interact. energy: -1.586 local terms energy: -145.239762 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -490.992443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.992443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.399497 (E_RNA) where: Base-Base interactions energy: -359.215 where: short stacking energy: -134.250 Base-Backbone interact. energy: -1.909 local terms energy: -139.689816 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 9.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -472.249626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.249626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.480291 (E_RNA) where: Base-Base interactions energy: -345.299 where: short stacking energy: -133.295 Base-Backbone interact. energy: -1.452 local terms energy: -131.011989 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -442.993149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.993149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.777236 (E_RNA) where: Base-Base interactions energy: -341.469 where: short stacking energy: -129.100 Base-Backbone interact. energy: -0.052 local terms energy: -109.151335 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -596.703746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.703746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.007281 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.000 local terms energy: -167.765050 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -589.012421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.012421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.455808 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.000 local terms energy: -163.107177 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -47.887 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -577.548856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.548856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.752826 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.286 local terms energy: -164.331125 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -52.153 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -527.945835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.945835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.392737 (E_RNA) where: Base-Base interactions energy: -392.198 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.100 local terms energy: -138.094693 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -558.951318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.951318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.314015 (E_RNA) where: Base-Base interactions energy: -401.456 where: short stacking energy: -146.000 Base-Backbone interact. energy: -0.243 local terms energy: -157.614955 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -503.299668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.299668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.256261 (E_RNA) where: Base-Base interactions energy: -373.503 where: short stacking energy: -130.784 Base-Backbone interact. energy: -1.328 local terms energy: -132.616588 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -506.567540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.567540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.345782 (E_RNA) where: Base-Base interactions energy: -371.599 where: short stacking energy: -133.958 Base-Backbone interact. energy: -0.925 local terms energy: -137.466093 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -494.289407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.289407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.856864 (E_RNA) where: Base-Base interactions energy: -379.266 where: short stacking energy: -139.317 Base-Backbone interact. energy: 2.983 local terms energy: -118.573535 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -462.384643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.384643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.899639 (E_RNA) where: Base-Base interactions energy: -331.535 where: short stacking energy: -122.002 Base-Backbone interact. energy: -0.149 local terms energy: -137.351802 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -469.684555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.684555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.718115 (E_RNA) where: Base-Base interactions energy: -347.875 where: short stacking energy: -124.672 Base-Backbone interact. energy: 3.130 local terms energy: -131.004998 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -597.056611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.056611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.109398 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.004 local terms energy: -165.480186 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -585.756677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.756677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.026370 (E_RNA) where: Base-Base interactions energy: -435.940 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.008 local terms energy: -150.078530 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -51.379 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: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -582.106496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.106496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349536 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.041 local terms energy: -157.716505 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -47.763 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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -549.543750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.543750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.133182 (E_RNA) where: Base-Base interactions energy: -400.538 where: short stacking energy: -155.958 Base-Backbone interact. energy: 1.650 local terms energy: -151.244479 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -520.839516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.839516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.600619 (E_RNA) where: Base-Base interactions energy: -394.166 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.112 local terms energy: -127.323586 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -37.209 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -501.683524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.683524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.985150 (E_RNA) where: Base-Base interactions energy: -373.549 where: short stacking energy: -134.291 Base-Backbone interact. energy: 0.135 local terms energy: -129.914622 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -502.098667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.098667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.073112 (E_RNA) where: Base-Base interactions energy: -360.065 where: short stacking energy: -128.019 Base-Backbone interact. energy: -0.453 local terms energy: -144.555377 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -497.613398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.613398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.848641 (E_RNA) where: Base-Base interactions energy: -362.031 where: short stacking energy: -132.264 Base-Backbone interact. energy: -1.488 local terms energy: -138.556050 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -456.478114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.478114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.956369 (E_RNA) where: Base-Base interactions energy: -334.504 where: short stacking energy: -125.095 Base-Backbone interact. energy: -0.089 local terms energy: -127.363719 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -35.502 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: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -441.760536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.760536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.537319 (E_RNA) where: Base-Base interactions energy: -334.483 where: short stacking energy: -116.001 Base-Backbone interact. energy: 0.492 local terms energy: -112.850620 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -589.187844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.187844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.742229 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.001 local terms energy: -166.430631 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -595.200091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.200091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.279024 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.001 local terms energy: -164.365990 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -561.590194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.056941 (E_RNA) where: Base-Base interactions energy: -404.440 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.081 local terms energy: -157.536527 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -47.990 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: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -563.069418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.069418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.153606 (E_RNA) where: Base-Base interactions energy: -401.534 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.001 local terms energy: -161.619268 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -518.049346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.049346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.061233 (E_RNA) where: Base-Base interactions energy: -392.531 where: short stacking energy: -145.665 Base-Backbone interact. energy: -0.458 local terms energy: -126.982417 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -518.924806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.924806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.607864 (E_RNA) where: Base-Base interactions energy: -389.201 where: short stacking energy: -139.256 Base-Backbone interact. energy: -1.244 local terms energy: -129.162379 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -517.244866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.244866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.650433 (E_RNA) where: Base-Base interactions energy: -381.028 where: short stacking energy: -142.789 Base-Backbone interact. energy: 0.199 local terms energy: -137.133353 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -494.291928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.291928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.815346 (E_RNA) where: Base-Base interactions energy: -357.135 where: short stacking energy: -132.175 Base-Backbone interact. energy: -1.057 local terms energy: -138.837262 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -470.763907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.763907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.876195 (E_RNA) where: Base-Base interactions energy: -354.141 where: short stacking energy: -126.013 Base-Backbone interact. energy: -0.289 local terms energy: -124.445881 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -425.906056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.906056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.842577 (E_RNA) where: Base-Base interactions energy: -321.926 where: short stacking energy: -109.780 Base-Backbone interact. energy: -0.056 local terms energy: -107.993966 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -592.669417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.669417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.804821 (E_RNA) where: Base-Base interactions energy: -427.883 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.000 local terms energy: -165.198328 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -573.593402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.593402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625451 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.004 local terms energy: -146.894459 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.661 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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -592.419011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.419011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696678 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.005 local terms energy: -167.390757 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -52.485 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -572.907329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.907329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244420 (E_RNA) where: Base-Base interactions energy: -415.261 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.004 local terms energy: -157.979482 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -48.898 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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -519.962493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.962493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.871128 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.148 local terms energy: -134.631953 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.633 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -506.840311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.840311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.738442 (E_RNA) where: Base-Base interactions energy: -366.053 where: short stacking energy: -135.310 Base-Backbone interact. energy: -0.799 local terms energy: -141.886977 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -518.360525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.360525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.743206 (E_RNA) where: Base-Base interactions energy: -382.695 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.756 local terms energy: -137.292839 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -472.316362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.316362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.934411 (E_RNA) where: Base-Base interactions energy: -342.325 where: short stacking energy: -124.689 Base-Backbone interact. energy: -0.334 local terms energy: -132.780775 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -482.556077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.556077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.919718 (E_RNA) where: Base-Base interactions energy: -360.039 where: short stacking energy: -131.124 Base-Backbone interact. energy: 2.556 local terms energy: -127.818797 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -441.217350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.217350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.032661 (E_RNA) where: Base-Base interactions energy: -314.142 where: short stacking energy: -118.498 Base-Backbone interact. energy: -0.111 local terms energy: -132.006707 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -585.632307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.632307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.931590 (E_RNA) where: Base-Base interactions energy: -423.999 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.185 local terms energy: -161.748245 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -50.228 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -590.329916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.329916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947799 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.006 local terms energy: -164.262168 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -577.834814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.060174 (E_RNA) where: Base-Base interactions energy: -418.491 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.001 local terms energy: -159.568051 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -577.679929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.679929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901111 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.000 local terms energy: -151.250734 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -51.608 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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -511.009478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.009478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.059070 (E_RNA) where: Base-Base interactions energy: -377.611 where: short stacking energy: -134.421 Base-Backbone interact. energy: 0.484 local terms energy: -139.024480 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -530.464494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.464494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.045158 (E_RNA) where: Base-Base interactions energy: -397.143 where: short stacking energy: -147.016 Base-Backbone interact. energy: 4.576 local terms energy: -140.478360 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -511.987898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.987898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.426876 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -140.139 Base-Backbone interact. energy: -1.296 local terms energy: -131.319672 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -474.463028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.463028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.251679 (E_RNA) where: Base-Base interactions energy: -350.245 where: short stacking energy: -126.999 Base-Backbone interact. energy: 0.128 local terms energy: -131.134857 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -471.738943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.738943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.218394 (E_RNA) where: Base-Base interactions energy: -355.273 where: short stacking energy: -126.266 Base-Backbone interact. energy: 0.472 local terms energy: -119.940344 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -477.301442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.301442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.156817 (E_RNA) where: Base-Base interactions energy: -361.429 where: short stacking energy: -122.082 Base-Backbone interact. energy: -0.628 local terms energy: -117.506534 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -588.323734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.323734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.464051 (E_RNA) where: Base-Base interactions energy: -431.442 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.004 local terms energy: -157.018946 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -591.855938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.855938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.112279 (E_RNA) where: Base-Base interactions energy: -426.180 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.001 local terms energy: -166.896541 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -581.409593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.409593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769520 (E_RNA) where: Base-Base interactions energy: -421.975 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.403 local terms energy: -159.390962 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -570.662159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404676 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.000 local terms energy: -158.411519 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -529.617626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.617626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.226623 (E_RNA) where: Base-Base interactions energy: -395.902 where: short stacking energy: -146.025 Base-Backbone interact. energy: 2.377 local terms energy: -138.069886 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -514.890135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.890135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.544389 (E_RNA) where: Base-Base interactions energy: -378.192 where: short stacking energy: -137.958 Base-Backbone interact. energy: 0.656 local terms energy: -140.008997 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -519.380950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.380950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.243716 (E_RNA) where: Base-Base interactions energy: -382.814 where: short stacking energy: -143.020 Base-Backbone interact. energy: -0.296 local terms energy: -137.133580 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -484.712641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.712641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.258681 (E_RNA) where: Base-Base interactions energy: -360.939 where: short stacking energy: -129.700 Base-Backbone interact. energy: -0.422 local terms energy: -127.211074 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -433.754832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.754832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.425034 (E_RNA) where: Base-Base interactions energy: -323.489 where: short stacking energy: -105.950 Base-Backbone interact. energy: -0.132 local terms energy: -113.804149 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -469.674299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.674299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.724313 (E_RNA) where: Base-Base interactions energy: -362.051 where: short stacking energy: -129.257 Base-Backbone interact. energy: -0.401 local terms energy: -118.272111 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 11.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -594.845385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.845385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107319 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.001 local terms energy: -166.069631 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -51.112 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: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -590.098223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.098223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149798 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.001 local terms energy: -169.931266 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -577.984896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.984896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.583126 (E_RNA) where: Base-Base interactions energy: -416.853 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.001 local terms energy: -161.729318 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -573.809925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.809925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.361528 (E_RNA) where: Base-Base interactions energy: -413.028 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.001 local terms energy: -161.333061 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -521.607749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.607749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.759126 (E_RNA) where: Base-Base interactions energy: -391.290 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.233 local terms energy: -131.341547 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -517.576662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.576662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.036334 (E_RNA) where: Base-Base interactions energy: -386.442 where: short stacking energy: -144.247 Base-Backbone interact. energy: -0.653 local terms energy: -130.941332 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -492.344892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.344892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.703256 (E_RNA) where: Base-Base interactions energy: -370.128 where: short stacking energy: -127.245 Base-Backbone interact. energy: 2.839 local terms energy: -131.186439 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -525.596346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.596346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.489975 (E_RNA) where: Base-Base interactions energy: -393.134 where: short stacking energy: -152.302 Base-Backbone interact. energy: 0.446 local terms energy: -133.802057 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -43.084 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: 150 Temperature: 1.300000 Total energy: -458.619030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.619030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.171171 (E_RNA) where: Base-Base interactions energy: -344.322 where: short stacking energy: -132.365 Base-Backbone interact. energy: -0.095 local terms energy: -124.517360 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -418.795634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.795634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.779635 (E_RNA) where: Base-Base interactions energy: -316.854 where: short stacking energy: -107.455 Base-Backbone interact. energy: 2.752 local terms energy: -106.677815 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -593.021088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.021088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245384 (E_RNA) where: Base-Base interactions energy: -437.135 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.004 local terms energy: -156.107030 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -48.742 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: 151 Temperature: 0.950000 Total energy: -584.757494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.757494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.826224 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.002 local terms energy: -160.344820 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -579.118858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.118858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453113 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.001 local terms energy: -160.936753 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -576.973350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.973350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.152980 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.001 local terms energy: -157.192933 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -526.384001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.384001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.389626 (E_RNA) where: Base-Base interactions energy: -399.006 where: short stacking energy: -143.902 Base-Backbone interact. energy: 2.253 local terms energy: -130.637047 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -504.018018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.018018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.973811 (E_RNA) where: Base-Base interactions energy: -373.080 where: short stacking energy: -130.050 Base-Backbone interact. energy: -0.856 local terms energy: -137.147863 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -506.323528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.323528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.599238 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -131.554 Base-Backbone interact. energy: -1.745 local terms energy: -131.737788 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -36.313 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: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -526.824824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.824824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.325619 (E_RNA) where: Base-Base interactions energy: -376.761 where: short stacking energy: -129.199 Base-Backbone interact. energy: -0.505 local terms energy: -150.060154 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -470.564115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.564115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.806262 (E_RNA) where: Base-Base interactions energy: -360.374 where: short stacking energy: -130.311 Base-Backbone interact. energy: 0.178 local terms energy: -119.932392 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 9.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -435.077449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.077449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.993162 (E_RNA) where: Base-Base interactions energy: -321.621 where: short stacking energy: -118.452 Base-Backbone interact. energy: 1.467 local terms energy: -122.838689 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -588.075566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.075566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.423705 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.001 local terms energy: -162.489903 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -582.946505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.946505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.012781 (E_RNA) where: Base-Base interactions energy: -413.645 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.003 local terms energy: -169.364855 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -51.239 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: 152 Temperature: 1.000000 Total energy: -573.004860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.004860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428353 (E_RNA) where: Base-Base interactions energy: -421.097 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.001 local terms energy: -152.329936 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -572.558181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.558181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.771672 (E_RNA) where: Base-Base interactions energy: -413.468 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.002 local terms energy: -160.300889 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -51.576 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -527.361112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.361112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.416814 (E_RNA) where: Base-Base interactions energy: -393.650 where: short stacking energy: -143.909 Base-Backbone interact. energy: 5.867 local terms energy: -141.005303 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -507.054078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.054078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.320643 (E_RNA) where: Base-Base interactions energy: -376.647 where: short stacking energy: -138.559 Base-Backbone interact. energy: 2.630 local terms energy: -136.303145 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -536.497586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.497586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.972666 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.350 local terms energy: -142.232418 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -501.250305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.250305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.034370 (E_RNA) where: Base-Base interactions energy: -363.763 where: short stacking energy: -135.326 Base-Backbone interact. energy: 0.302 local terms energy: -138.572803 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -42.306 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: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -441.357316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.357316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.419668 (E_RNA) where: Base-Base interactions energy: -321.123 where: short stacking energy: -110.357 Base-Backbone interact. energy: -0.224 local terms energy: -126.072865 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -463.263097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.263097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.856177 (E_RNA) where: Base-Base interactions energy: -356.759 where: short stacking energy: -129.191 Base-Backbone interact. energy: -0.360 local terms energy: -114.737402 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -593.557610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.557610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847366 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.000 local terms energy: -164.458316 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.790 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: 153 Temperature: 0.950000 Total energy: -586.365272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.365272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.668970 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.004 local terms energy: -158.885048 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -567.814056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.814056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.457960 (E_RNA) where: Base-Base interactions energy: -414.697 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.000 local terms energy: -153.760468 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -51.020 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: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -584.878795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.878795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.259634 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.156 local terms energy: -160.176640 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -53.342 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: 153 Temperature: 1.100000 Total energy: -533.211926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.211926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.274518 (E_RNA) where: Base-Base interactions energy: -387.516 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.602 local terms energy: -146.156460 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -542.844707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.844707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.244971 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -149.578 Base-Backbone interact. energy: 0.003 local terms energy: -144.268540 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -504.260806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.260806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.702384 (E_RNA) where: Base-Base interactions energy: -363.047 where: short stacking energy: -133.229 Base-Backbone interact. energy: -0.010 local terms energy: -145.646008 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -450.706087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.706087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.808154 (E_RNA) where: Base-Base interactions energy: -330.946 where: short stacking energy: -118.962 Base-Backbone interact. energy: 0.555 local terms energy: -123.417283 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -482.140656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.140656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.395529 (E_RNA) where: Base-Base interactions energy: -355.774 where: short stacking energy: -125.745 Base-Backbone interact. energy: 1.037 local terms energy: -129.657782 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -453.568680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.568680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.569850 (E_RNA) where: Base-Base interactions energy: -344.182 where: short stacking energy: -124.607 Base-Backbone interact. energy: 1.532 local terms energy: -116.919697 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -585.133077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.133077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.274519 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.001 local terms energy: -157.647364 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -589.855701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.855701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060372 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.001 local terms energy: -164.668593 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -583.351558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.351558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.955821 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.001 local terms energy: -170.695007 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -571.954938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.954938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.374976 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.000 local terms energy: -156.415314 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.863 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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -544.527313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.527313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155114 (E_RNA) where: Base-Base interactions energy: -388.896 where: short stacking energy: -143.307 Base-Backbone interact. energy: -0.189 local terms energy: -156.070351 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -46.504 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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -529.893619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.893619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.278427 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -145.688 Base-Backbone interact. energy: 0.522 local terms energy: -142.398334 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -505.301151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.301151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.274768 (E_RNA) where: Base-Base interactions energy: -362.528 where: short stacking energy: -132.082 Base-Backbone interact. energy: 0.610 local terms energy: -146.356793 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -444.928946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.928946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.898564 (E_RNA) where: Base-Base interactions energy: -318.159 where: short stacking energy: -105.797 Base-Backbone interact. energy: 0.110 local terms energy: -132.848648 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -546.222221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.222221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.513948 (E_RNA) where: Base-Base interactions energy: -398.134 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.001 local terms energy: -148.379665 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -47.224 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -444.889733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.889733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.413247 (E_RNA) where: Base-Base interactions energy: -332.862 where: short stacking energy: -118.391 Base-Backbone interact. energy: 0.236 local terms energy: -113.786808 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -36.828 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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -591.560163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.560163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.042451 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.001 local terms energy: -169.230232 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -582.273537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.273537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.395764 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.000 local terms energy: -163.496229 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -577.042112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.042112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.535195 (E_RNA) where: Base-Base interactions energy: -414.323 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.173 local terms energy: -163.039011 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -568.272281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.272281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494626 (E_RNA) where: Base-Base interactions energy: -420.560 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.003 local terms energy: -147.931944 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -49.090 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: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -554.325036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.095375 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.116 local terms energy: -142.256460 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -534.690755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.690755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.248627 (E_RNA) where: Base-Base interactions energy: -395.129 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.187 local terms energy: -139.932250 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -39.105 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -482.221457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.221457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.221768 (E_RNA) where: Base-Base interactions energy: -370.939 where: short stacking energy: -135.117 Base-Backbone interact. energy: 0.280 local terms energy: -117.562234 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -537.546761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.546761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.984073 (E_RNA) where: Base-Base interactions energy: -397.535 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.788 local terms energy: -139.661614 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -47.606 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -445.012781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.012781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.164101 (E_RNA) where: Base-Base interactions energy: -334.620 where: short stacking energy: -115.476 Base-Backbone interact. energy: 2.251 local terms energy: -115.795287 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -479.852520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.852520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.188766 (E_RNA) where: Base-Base interactions energy: -352.689 where: short stacking energy: -125.669 Base-Backbone interact. energy: -0.579 local terms energy: -128.921473 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -40.660 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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -590.215789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.215789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550246 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.000 local terms energy: -166.021627 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -587.431560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.431560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643488 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.001 local terms energy: -171.717515 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -51.763 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -574.310511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.310511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.430273 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.122 local terms energy: -154.675450 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.993 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: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -569.135562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.312405 (E_RNA) where: Base-Base interactions energy: -405.988 where: short stacking energy: -154.116 Base-Backbone interact. energy: -0.006 local terms energy: -163.318888 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -50.250 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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -542.697395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.697395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.301953 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.320 local terms energy: -141.038374 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -564.813909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.813909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.433264 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -155.154 Base-Backbone interact. energy: -0.632 local terms energy: -158.776278 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -551.546553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.546553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.004504 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.001 local terms energy: -139.226914 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -497.945171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.945171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.579075 (E_RNA) where: Base-Base interactions energy: -372.653 where: short stacking energy: -131.830 Base-Backbone interact. energy: -0.048 local terms energy: -128.878202 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -448.067679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.067679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.048059 (E_RNA) where: Base-Base interactions energy: -335.296 where: short stacking energy: -120.917 Base-Backbone interact. energy: -0.860 local terms energy: -113.892036 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -472.122239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.122239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.965671 (E_RNA) where: Base-Base interactions energy: -354.042 where: short stacking energy: -129.911 Base-Backbone interact. energy: -0.811 local terms energy: -119.112715 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -588.813584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.813584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.860895 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.280 local terms energy: -165.917590 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.546 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: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -583.862730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.862730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.032354 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.123 local terms energy: -160.799791 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -581.777151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286567 (E_RNA) where: Base-Base interactions energy: -417.774 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.013 local terms energy: -164.499673 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.801 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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -545.280622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.280622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.902989 (E_RNA) where: Base-Base interactions energy: -401.868 where: short stacking energy: -145.908 Base-Backbone interact. energy: 0.241 local terms energy: -144.891075 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -561.310681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.310681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.589582 (E_RNA) where: Base-Base interactions energy: -415.040 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.593 local terms energy: -146.063956 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -52.781 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -554.687056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.687056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.882903 (E_RNA) where: Base-Base interactions energy: -409.234 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.012 local terms energy: -145.637122 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -50.551 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: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -556.991281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.991281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.188082 (E_RNA) where: Base-Base interactions energy: -396.716 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.005 local terms energy: -161.499315 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -468.146468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.146468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.241629 (E_RNA) where: Base-Base interactions energy: -339.622 where: short stacking energy: -122.079 Base-Backbone interact. energy: -0.244 local terms energy: -131.375118 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -35.174 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -492.088088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.088088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.140794 (E_RNA) where: Base-Base interactions energy: -366.009 where: short stacking energy: -142.563 Base-Backbone interact. energy: -0.574 local terms energy: -129.395330 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -480.106281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.106281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.939203 (E_RNA) where: Base-Base interactions energy: -355.699 where: short stacking energy: -124.697 Base-Backbone interact. energy: -0.671 local terms energy: -125.569071 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -37.929 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: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -592.846836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.846836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.143815 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.590 local terms energy: -170.576756 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -588.472266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.472266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.641445 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.001 local terms energy: -165.201625 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -51.403 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: 158 Temperature: 1.000000 Total energy: -581.996710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.996710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.339570 (E_RNA) where: Base-Base interactions energy: -425.063 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.001 local terms energy: -157.275795 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -553.895716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.118526 (E_RNA) where: Base-Base interactions energy: -400.235 where: short stacking energy: -152.295 Base-Backbone interact. energy: 1.336 local terms energy: -155.219418 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -44.470 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: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -550.697504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.697504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.862841 (E_RNA) where: Base-Base interactions energy: -415.877 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.022 local terms energy: -137.254205 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -560.582897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.582897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446258 (E_RNA) where: Base-Base interactions energy: -406.087 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.016 local terms energy: -155.342792 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.598 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: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -556.069443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.069443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.423793 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.002 local terms energy: -154.530059 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -452.520437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.520437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.786348 (E_RNA) where: Base-Base interactions energy: -336.928 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.469 local terms energy: -121.389438 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -454.418687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.418687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.053083 (E_RNA) where: Base-Base interactions energy: -349.230 where: short stacking energy: -126.645 Base-Backbone interact. energy: 1.328 local terms energy: -114.213018 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -460.534395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.534395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.828583 (E_RNA) where: Base-Base interactions energy: -343.608 where: short stacking energy: -122.390 Base-Backbone interact. energy: -0.317 local terms energy: -121.903650 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -596.834334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.950677 (E_RNA) where: Base-Base interactions energy: -424.239 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.042 local terms energy: -172.670367 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -589.166759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239486 (E_RNA) where: Base-Base interactions energy: -424.096 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.001 local terms energy: -165.142594 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.348 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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -566.426184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.426184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792863 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.000 local terms energy: -153.427459 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -47.074 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: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -555.880776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.447800 (E_RNA) where: Base-Base interactions energy: -405.342 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.011 local terms energy: -151.094541 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -46.849 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: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -541.141320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.141320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.205926 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.058 local terms energy: -140.653204 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -572.873428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205098 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.003 local terms energy: -150.966424 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -555.314127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.314127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.466302 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.002 local terms energy: -147.414267 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -494.232400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.232400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.304232 (E_RNA) where: Base-Base interactions energy: -374.976 where: short stacking energy: -127.352 Base-Backbone interact. energy: 0.748 local terms energy: -121.075480 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -37.513 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: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -436.950672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.950672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.868649 (E_RNA) where: Base-Base interactions energy: -327.547 where: short stacking energy: -122.602 Base-Backbone interact. energy: -0.036 local terms energy: -117.285763 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -450.128578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.128578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.163587 (E_RNA) where: Base-Base interactions energy: -333.362 where: short stacking energy: -110.804 Base-Backbone interact. energy: -0.709 local terms energy: -121.382836 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -593.773588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.773588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043494 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.000 local terms energy: -171.075153 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -583.403956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.403956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624644 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.007 local terms energy: -158.040250 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -573.827767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.827767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.058480 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.635 local terms energy: -154.929014 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -563.311737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.311737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.808366 (E_RNA) where: Base-Base interactions energy: -405.402 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.003 local terms energy: -158.404161 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.725 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: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -566.604333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.604333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.038568 (E_RNA) where: Base-Base interactions energy: -411.527 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.001 local terms energy: -155.510344 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.244 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -529.762487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.762487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.253944 (E_RNA) where: Base-Base interactions energy: -381.367 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.285 local terms energy: -148.601715 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -553.646578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.646578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.752043 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.013 local terms energy: -144.884989 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.709 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -480.017722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.017722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.058749 (E_RNA) where: Base-Base interactions energy: -353.884 where: short stacking energy: -128.688 Base-Backbone interact. energy: -0.206 local terms energy: -128.967987 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -490.079569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.079569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.362052 (E_RNA) where: Base-Base interactions energy: -363.386 where: short stacking energy: -136.995 Base-Backbone interact. energy: 2.159 local terms energy: -130.134948 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -430.722608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.722608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.581076 (E_RNA) where: Base-Base interactions energy: -332.248 where: short stacking energy: -113.027 Base-Backbone interact. energy: -1.448 local terms energy: -105.884891 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -594.888351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.888351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.068734 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.131 local terms energy: -169.527903 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -51.809 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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -584.541099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.541099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683652 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.042 local terms energy: -154.586424 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -583.492795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.492795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657402 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.292 local terms energy: -168.366102 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -569.809581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.809581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073299 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.045 local terms energy: -159.046847 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -566.638308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.638308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.696391 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -155.622 Base-Backbone interact. energy: -0.001 local terms energy: -154.458479 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.550 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: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -561.668205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.668205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.830658 (E_RNA) where: Base-Base interactions energy: -411.073 where: short stacking energy: -151.523 Base-Backbone interact. energy: -0.010 local terms energy: -150.747281 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -48.705 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: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -521.117196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.117196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.936604 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -145.776 Base-Backbone interact. energy: 0.915 local terms energy: -132.382711 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -42.598 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -502.948195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.948195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887632 (E_RNA) where: Base-Base interactions energy: -374.110 where: short stacking energy: -137.694 Base-Backbone interact. energy: 2.281 local terms energy: -133.547797 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -475.871193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.871193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.104524 (E_RNA) where: Base-Base interactions energy: -361.518 where: short stacking energy: -123.031 Base-Backbone interact. energy: 0.091 local terms energy: -121.677162 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 7.233 (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: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -430.465456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.465456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.024240 (E_RNA) where: Base-Base interactions energy: -325.716 where: short stacking energy: -113.420 Base-Backbone interact. energy: -0.100 local terms energy: -109.208734 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -31.266 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: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -584.490546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.490546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.756623 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.041 local terms energy: -164.409552 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.741 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: 162 Temperature: 0.950000 Total energy: -593.249899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.774020 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.001 local terms energy: -172.132098 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -49.595 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -577.911982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.911982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.385498 (E_RNA) where: Base-Base interactions energy: -418.822 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.050 local terms energy: -160.342463 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -566.114077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.114077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.694943 (E_RNA) where: Base-Base interactions energy: -415.047 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.002 local terms energy: -151.708819 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -558.027886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.027886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205951 (E_RNA) where: Base-Base interactions energy: -407.838 where: short stacking energy: -153.270 Base-Backbone interact. energy: 1.025 local terms energy: -151.392975 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -565.303618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.303618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.653116 (E_RNA) where: Base-Base interactions energy: -412.105 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.156 local terms energy: -153.392095 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -48.120 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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -509.825702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.825702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.920303 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.034 local terms energy: -143.754084 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -517.442445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.442445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.254361 (E_RNA) where: Base-Base interactions energy: -383.201 where: short stacking energy: -140.796 Base-Backbone interact. energy: 1.880 local terms energy: -136.933064 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -504.827320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.827320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.594930 (E_RNA) where: Base-Base interactions energy: -376.545 where: short stacking energy: -131.409 Base-Backbone interact. energy: -0.389 local terms energy: -129.660678 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -363.257834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.257834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.989274 (E_RNA) where: Base-Base interactions energy: -263.476 where: short stacking energy: -87.862 Base-Backbone interact. energy: -0.883 local terms energy: -107.630249 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 8.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -588.530088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.530088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.036689 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.004 local terms energy: -159.213103 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -589.069674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.069674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173054 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.001 local terms energy: -162.224912 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -579.605532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.605532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.975599 (E_RNA) where: Base-Base interactions energy: -425.943 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.001 local terms energy: -154.973310 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -575.663064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.663064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.752051 (E_RNA) where: Base-Base interactions energy: -416.563 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.002 local terms energy: -159.187210 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -53.209 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: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -555.755088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.755088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.481648 (E_RNA) where: Base-Base interactions energy: -407.578 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.006 local terms energy: -148.897237 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -548.592852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.592852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.097784 (E_RNA) where: Base-Base interactions energy: -395.054 where: short stacking energy: -149.109 Base-Backbone interact. energy: -0.001 local terms energy: -154.043361 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -511.166299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.166299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.522915 (E_RNA) where: Base-Base interactions energy: -382.716 where: short stacking energy: -139.978 Base-Backbone interact. energy: 3.947 local terms energy: -132.754551 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -498.204419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.204419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.276477 (E_RNA) where: Base-Base interactions energy: -354.989 where: short stacking energy: -131.039 Base-Backbone interact. energy: -0.421 local terms energy: -144.866895 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 2.072 (S_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: 163 Temperature: 1.300000 Total energy: -497.326809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.326809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.148422 (E_RNA) where: Base-Base interactions energy: -371.631 where: short stacking energy: -135.357 Base-Backbone interact. energy: -1.211 local terms energy: -125.306793 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -360.717821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.717821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.203748 (E_RNA) where: Base-Base interactions energy: -253.972 where: short stacking energy: -94.600 Base-Backbone interact. energy: -0.225 local terms energy: -123.006305 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 16.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -587.515711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609478 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.001 local terms energy: -166.658510 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -584.714905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.714905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074085 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.003 local terms energy: -164.286147 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.997 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -572.819524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.819524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.071646 (E_RNA) where: Base-Base interactions energy: -415.664 where: short stacking energy: -158.650 Base-Backbone interact. energy: 0.503 local terms energy: -157.950499 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -572.817480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.817480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.137183 (E_RNA) where: Base-Base interactions energy: -412.474 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.001 local terms energy: -160.956643 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -560.512812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.512812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.933198 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.574 local terms energy: -155.695530 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -556.774666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.774666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.936519 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.017 local terms energy: -152.543034 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.585 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: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -501.323778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.323778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.325287 (E_RNA) where: Base-Base interactions energy: -372.023 where: short stacking energy: -128.705 Base-Backbone interact. energy: 0.415 local terms energy: -131.670167 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -515.091774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.091774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.184548 (E_RNA) where: Base-Base interactions energy: -381.432 where: short stacking energy: -136.687 Base-Backbone interact. energy: 1.457 local terms energy: -136.209235 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -42.026 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: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -514.863474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.863474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.078268 (E_RNA) where: Base-Base interactions energy: -378.226 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.057 local terms energy: -137.794580 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -44.356 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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -374.454026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.454026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.911239 (E_RNA) where: Base-Base interactions energy: -280.579 where: short stacking energy: -92.950 Base-Backbone interact. energy: -0.464 local terms energy: -105.867800 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 12.457 (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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -585.781782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.781782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985707 (E_RNA) where: Base-Base interactions energy: -423.265 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.239 local terms energy: -162.771403 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.204 (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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -589.425921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.425921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.141694 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.001 local terms energy: -166.639140 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -579.134413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.134413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670333 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.007 local terms energy: -158.530732 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -565.716131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.716131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.251243 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.007 local terms energy: -154.952163 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -50.865 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: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -569.344720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.634352 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.001 local terms energy: -147.249055 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -45.161 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -556.971476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.971476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.058767 (E_RNA) where: Base-Base interactions energy: -410.731 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.001 local terms energy: -146.327030 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.445 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -526.209052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.209052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.572105 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -145.403 Base-Backbone interact. energy: 0.152 local terms energy: -148.529824 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -499.581317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.581317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.048061 (E_RNA) where: Base-Base interactions energy: -375.518 where: short stacking energy: -137.292 Base-Backbone interact. energy: 1.128 local terms energy: -128.667577 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -523.174164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.174164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.455768 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.011 local terms energy: -127.014550 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -46.612 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: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -372.259733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.259733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.336513 (E_RNA) where: Base-Base interactions energy: -266.375 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.793 local terms energy: -117.169091 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 12.077 (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: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -594.533936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.533936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.879386 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.010 local terms energy: -170.074495 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -582.581140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.581140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.939878 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.001 local terms energy: -171.621862 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -49.799 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -575.780182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.039377 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.001 local terms energy: -153.916292 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -575.848315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.848315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.073547 (E_RNA) where: Base-Base interactions energy: -420.901 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.002 local terms energy: -155.171339 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -574.229483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.759132 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.001 local terms energy: -155.591352 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -556.109377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.109377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.447993 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.166 local terms energy: -153.986927 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -516.480642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.480642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.060138 (E_RNA) where: Base-Base interactions energy: -382.639 where: short stacking energy: -139.975 Base-Backbone interact. energy: -1.054 local terms energy: -133.812793 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -509.475272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.475272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.284979 (E_RNA) where: Base-Base interactions energy: -375.930 where: short stacking energy: -141.308 Base-Backbone interact. energy: 1.879 local terms energy: -137.234140 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -540.910509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.910509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.528305 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.044 local terms energy: -137.252821 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -349.534614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.534614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.900201 (E_RNA) where: Base-Base interactions energy: -251.868 where: short stacking energy: -92.185 Base-Backbone interact. energy: -0.743 local terms energy: -110.289521 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 13.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -591.636482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.636482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.031809 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.006 local terms energy: -175.370727 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -582.262766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.340386 (E_RNA) where: Base-Base interactions energy: -425.720 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.015 local terms energy: -156.605782 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -565.868873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157412 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.007 local terms energy: -152.880700 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -578.477551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.477551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965688 (E_RNA) where: Base-Base interactions energy: -420.994 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.042 local terms energy: -157.928953 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -562.192291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.192291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.640475 (E_RNA) where: Base-Base interactions energy: -408.483 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.001 local terms energy: -154.156596 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -520.813720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.089104 (E_RNA) where: Base-Base interactions energy: -383.710 where: short stacking energy: -140.183 Base-Backbone interact. energy: 2.304 local terms energy: -140.279631 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -559.442912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.442912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.018797 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.240 local terms energy: -135.143467 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -49.147 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: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -546.018984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.018984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.343520 (E_RNA) where: Base-Base interactions energy: -398.765 where: short stacking energy: -149.625 Base-Backbone interact. energy: -0.003 local terms energy: -147.963856 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -484.280208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.280208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.091192 (E_RNA) where: Base-Base interactions energy: -356.402 where: short stacking energy: -127.828 Base-Backbone interact. energy: -0.289 local terms energy: -129.876330 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -378.358028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.358028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.878872 (E_RNA) where: Base-Base interactions energy: -274.487 where: short stacking energy: -111.611 Base-Backbone interact. energy: 0.047 local terms energy: -118.438561 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 14.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -592.665106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.665106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.730624 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.005 local terms energy: -159.520187 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -585.202949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.202949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.912439 (E_RNA) where: Base-Base interactions energy: -425.814 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.001 local terms energy: -160.098043 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -50.575 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: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -574.198969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.198969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.481593 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.001 local terms energy: -163.173283 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -571.722458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865497 (E_RNA) where: Base-Base interactions energy: -417.470 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.002 local terms energy: -154.393945 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -50.962 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -562.836296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.836296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.018440 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.157 local terms energy: -145.614817 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -539.371240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.371240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.002048 (E_RNA) where: Base-Base interactions energy: -390.663 where: short stacking energy: -144.750 Base-Backbone interact. energy: -0.854 local terms energy: -148.484775 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -544.618280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.618280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.822348 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -150.913 Base-Backbone interact. energy: -0.001 local terms energy: -139.150587 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -45.516 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -551.890345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.890345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030505 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.013 local terms energy: -150.511176 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.140 (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: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -457.648631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.648631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.017192 (E_RNA) where: Base-Base interactions energy: -341.518 where: short stacking energy: -129.196 Base-Backbone interact. energy: 1.110 local terms energy: -122.269478 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -366.953809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.953809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.183001 (E_RNA) where: Base-Base interactions energy: -287.399 where: short stacking energy: -101.799 Base-Backbone interact. energy: -0.140 local terms energy: -98.644283 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 19.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -597.835425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.835425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.185766 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.002 local terms energy: -165.292941 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -582.480802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.480802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785443 (E_RNA) where: Base-Base interactions energy: -420.382 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.006 local terms energy: -162.396578 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.793 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: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -584.078150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.078150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410920 (E_RNA) where: Base-Base interactions energy: -422.800 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.004 local terms energy: -163.573620 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -569.544701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.544701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.841716 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.000 local terms energy: -158.672813 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -551.337090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.337090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.876472 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.122 local terms energy: -141.123774 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -556.761823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.761823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.077591 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -157.008 Base-Backbone interact. energy: 1.637 local terms energy: -150.404013 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -528.922839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.922839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712426 (E_RNA) where: Base-Base interactions energy: -397.914 where: short stacking energy: -144.481 Base-Backbone interact. energy: 1.585 local terms energy: -133.383152 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -39.020 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -529.390500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.390500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.765976 (E_RNA) where: Base-Base interactions energy: -386.216 where: short stacking energy: -145.454 Base-Backbone interact. energy: -0.006 local terms energy: -143.544606 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -46.341 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -488.434151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.434151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.611248 (E_RNA) where: Base-Base interactions energy: -377.905 where: short stacking energy: -137.191 Base-Backbone interact. energy: 5.442 local terms energy: -117.147611 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -377.173760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.173760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.080891 (E_RNA) where: Base-Base interactions energy: -284.175 where: short stacking energy: -102.700 Base-Backbone interact. energy: -0.455 local terms energy: -109.451599 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 16.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -581.537473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.537473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598807 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.041 local terms energy: -153.355479 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -592.254185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.621591 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.004 local terms energy: -164.050918 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -577.253361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.253361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.373746 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.007 local terms energy: -159.204959 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -47.844 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -581.466920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.466920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.736442 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.004 local terms energy: -160.075541 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -559.982694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.982694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.235616 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.046 local terms energy: -151.298783 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.692 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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -565.130514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.130514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394722 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.128 local terms energy: -149.858839 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -50.064 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: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -519.245410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.245410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.715001 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -139.912 Base-Backbone interact. energy: 0.726 local terms energy: -142.522305 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -532.737868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.737868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.055050 (E_RNA) where: Base-Base interactions energy: -398.453 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.005 local terms energy: -135.917845 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -497.121570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.121570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.621606 (E_RNA) where: Base-Base interactions energy: -379.827 where: short stacking energy: -136.419 Base-Backbone interact. energy: 0.122 local terms energy: -121.916386 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -396.021843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.021843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.793795 (E_RNA) where: Base-Base interactions energy: -308.002 where: short stacking energy: -102.265 Base-Backbone interact. energy: 1.072 local terms energy: -101.863857 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 12.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -596.824292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.824292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.141763 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.158 local terms energy: -170.818700 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -591.138402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.138402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343388 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.001 local terms energy: -162.195303 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.095 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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -566.845602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.845602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.991382 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.005 local terms energy: -149.957664 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -50.128 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: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -571.701382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.701382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.843425 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.009 local terms energy: -144.562789 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -553.471966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.471966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.738490 (E_RNA) where: Base-Base interactions energy: -412.629 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.005 local terms energy: -142.533363 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -557.342857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.342857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.801949 (E_RNA) where: Base-Base interactions energy: -408.158 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.312 local terms energy: -149.331995 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -518.963256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.963256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.672668 (E_RNA) where: Base-Base interactions energy: -380.599 where: short stacking energy: -136.833 Base-Backbone interact. energy: 0.015 local terms energy: -140.088714 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -40.134 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -529.560864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.560864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.734165 (E_RNA) where: Base-Base interactions energy: -387.777 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.023 local terms energy: -143.387705 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -480.592862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.592862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.244109 (E_RNA) where: Base-Base interactions energy: -356.069 where: short stacking energy: -128.883 Base-Backbone interact. energy: 0.396 local terms energy: -130.571447 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -381.923513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.923513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.627849 (E_RNA) where: Base-Base interactions energy: -290.764 where: short stacking energy: -113.086 Base-Backbone interact. energy: -1.457 local terms energy: -106.406344 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 16.704 (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: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -586.000826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.000826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.131272 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.002 local terms energy: -158.267879 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.831 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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -587.571501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.571501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.732774 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.006 local terms energy: -165.826453 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -581.183246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.183246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.275673 (E_RNA) where: Base-Base interactions energy: -417.827 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.292 local terms energy: -163.156682 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -583.770847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.770847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110898 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.000 local terms energy: -162.901603 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -568.404209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.404209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.774749 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.013 local terms energy: -160.567331 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -547.565298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.565298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.473356 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.042 local terms energy: -132.405971 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -543.461228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.461228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951280 (E_RNA) where: Base-Base interactions energy: -393.940 where: short stacking energy: -148.100 Base-Backbone interact. energy: -0.112 local terms energy: -149.899220 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -50.091 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -514.747153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.747153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.282228 (E_RNA) where: Base-Base interactions energy: -382.274 where: short stacking energy: -144.951 Base-Backbone interact. energy: -1.713 local terms energy: -131.295666 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -40.424 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -489.761873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.761873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.995777 (E_RNA) where: Base-Base interactions energy: -356.230 where: short stacking energy: -130.531 Base-Backbone interact. energy: -0.160 local terms energy: -135.605269 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -439.868864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.868864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.833139 (E_RNA) where: Base-Base interactions energy: -327.973 where: short stacking energy: -107.039 Base-Backbone interact. energy: -0.167 local terms energy: -120.693500 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 8.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -589.112849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.268643 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.156 local terms energy: -161.614882 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -50.447 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -588.007958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.150647 (E_RNA) where: Base-Base interactions energy: -425.662 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.004 local terms energy: -162.484701 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -51.740 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -572.431827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.431827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811063 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.620 local terms energy: -152.387427 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -567.254753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.254753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.777250 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.002 local terms energy: -147.010643 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -563.636134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.845661 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.001 local terms energy: -151.359696 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -549.589156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.589156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.824152 (E_RNA) where: Base-Base interactions energy: -404.659 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.003 local terms energy: -145.756612 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -543.466240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.466240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.702743 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.002 local terms energy: -137.975980 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -499.394254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.394254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.858967 (E_RNA) where: Base-Base interactions energy: -366.967 where: short stacking energy: -137.421 Base-Backbone interact. energy: 0.859 local terms energy: -136.750775 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -488.767718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.767718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.991858 (E_RNA) where: Base-Base interactions energy: -359.805 where: short stacking energy: -134.553 Base-Backbone interact. energy: 1.729 local terms energy: -133.916040 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -423.904632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.904632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.600668 (E_RNA) where: Base-Base interactions energy: -326.432 where: short stacking energy: -115.574 Base-Backbone interact. energy: -1.185 local terms energy: -105.983665 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 9.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -588.773456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.773456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.967309 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.004 local terms energy: -168.820860 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -586.204461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.204461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500150 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.001 local terms energy: -160.447322 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.082 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -576.452208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.732215 (E_RNA) where: Base-Base interactions energy: -410.377 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.004 local terms energy: -166.351147 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -52.335 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: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -569.781239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.194317 (E_RNA) where: Base-Base interactions energy: -416.896 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.001 local terms energy: -153.297431 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -555.677593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.677593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.852157 (E_RNA) where: Base-Base interactions energy: -416.516 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.001 local terms energy: -139.335732 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.554 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: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -548.213723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.213723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.503595 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.003 local terms energy: -151.222642 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -530.533824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.533824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.955063 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.005 local terms energy: -142.858503 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -495.449365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.449365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.569346 (E_RNA) where: Base-Base interactions energy: -368.731 where: short stacking energy: -137.751 Base-Backbone interact. energy: 1.835 local terms energy: -129.673175 where: bonds (distance) C4'-P energy: -9.376 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -518.858734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.858734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384018 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.026 local terms energy: -129.754042 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -430.319894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.319894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.666239 (E_RNA) where: Base-Base interactions energy: -313.986 where: short stacking energy: -114.590 Base-Backbone interact. energy: 2.775 local terms energy: -124.454847 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -587.369020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.369020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708055 (E_RNA) where: Base-Base interactions energy: -426.466 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.000 local terms energy: -161.241543 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -579.391316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.391316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.567730 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -160.378 Base-Backbone interact. energy: 0.159 local terms energy: -157.517075 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -581.390350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.390350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656893 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.001 local terms energy: -162.197856 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.738 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -571.664619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.664619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.921607 (E_RNA) where: Base-Base interactions energy: -416.085 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.002 local terms energy: -155.835172 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -561.218726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.218726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.399583 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.006 local terms energy: -150.211400 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -47.679 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: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -554.480406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.480406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964989 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.003 local terms energy: -148.574160 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -538.575538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.575538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.831279 (E_RNA) where: Base-Base interactions energy: -398.873 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.002 local terms energy: -139.956376 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -46.560 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: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -507.981078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.981078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.520088 (E_RNA) where: Base-Base interactions energy: -378.354 where: short stacking energy: -137.946 Base-Backbone interact. energy: 1.303 local terms energy: -132.789976 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -479.049038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.049038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.849473 (E_RNA) where: Base-Base interactions energy: -371.752 where: short stacking energy: -132.747 Base-Backbone interact. energy: -0.370 local terms energy: -113.727528 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -8.346 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 6.800 (S_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: 175 Temperature: 1.350000 Total energy: -428.551975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.551975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.778126 (E_RNA) where: Base-Base interactions energy: -320.705 where: short stacking energy: -113.759 Base-Backbone interact. energy: -0.040 local terms energy: -115.033532 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 7.226 (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: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -589.293800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.293800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.710162 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.002 local terms energy: -162.665162 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -582.810647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.810647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.070502 (E_RNA) where: Base-Base interactions energy: -425.428 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.004 local terms energy: -157.638692 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.722 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -567.314879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.314879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616069 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.002 local terms energy: -148.629667 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -46.582 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: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -572.478332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.478332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.984185 (E_RNA) where: Base-Base interactions energy: -413.629 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.009 local terms energy: -159.346169 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -571.631213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.631213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.835973 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.001 local terms energy: -150.566034 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.232 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -560.549381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.549381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175140 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.002 local terms energy: -139.829670 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -531.601164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.601164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.419505 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.007 local terms energy: -130.016514 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -500.988025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.988025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.187326 (E_RNA) where: Base-Base interactions energy: -367.839 where: short stacking energy: -131.417 Base-Backbone interact. energy: 2.077 local terms energy: -136.425224 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -469.261652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.261652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.332556 (E_RNA) where: Base-Base interactions energy: -354.758 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.188 local terms energy: -116.387078 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -424.376482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.376482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.263935 (E_RNA) where: Base-Base interactions energy: -313.756 where: short stacking energy: -110.492 Base-Backbone interact. energy: -1.008 local terms energy: -118.499764 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -589.672327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.163244 (E_RNA) where: Base-Base interactions energy: -419.464 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.045 local terms energy: -170.653964 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -582.343164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.343164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.852247 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.003 local terms energy: -161.312461 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -50.782 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: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -569.546610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.546610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.961094 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.002 local terms energy: -160.441474 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -572.533383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.680714 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.008 local terms energy: -148.587707 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.117 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: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -562.893896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.893896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294603 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.016 local terms energy: -148.291810 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -561.090226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.090226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.356687 (E_RNA) where: Base-Base interactions energy: -405.807 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.272 local terms energy: -155.324786 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -537.225578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.225578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.761113 (E_RNA) where: Base-Base interactions energy: -396.958 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.286 local terms energy: -140.644036 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -490.771583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.771583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.013996 (E_RNA) where: Base-Base interactions energy: -356.462 where: short stacking energy: -127.027 Base-Backbone interact. energy: 0.433 local terms energy: -139.984554 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -491.162201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.162201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.999965 (E_RNA) where: Base-Base interactions energy: -354.450 where: short stacking energy: -126.825 Base-Backbone interact. energy: 1.273 local terms energy: -140.092857 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -424.226161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.226161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.770870 (E_RNA) where: Base-Base interactions energy: -333.999 where: short stacking energy: -108.919 Base-Backbone interact. energy: -0.366 local terms energy: -100.405887 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -589.030814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.030814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146018 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.001 local terms energy: -169.444009 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -585.254437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.254437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.418109 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.000 local terms energy: -165.287766 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -587.093718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.093718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.661658 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.001 local terms energy: -162.149890 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -574.525894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.525894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709925 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.002 local terms energy: -153.652617 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -48.960 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: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -570.723815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.723815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.866637 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.001 local terms energy: -151.066543 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -47.376 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: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -561.408310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.408310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.590697 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.019 local terms energy: -155.222967 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.811 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -540.341474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.341474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.471317 (E_RNA) where: Base-Base interactions energy: -401.504 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.251 local terms energy: -143.079129 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -486.881940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.881940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.563194 (E_RNA) where: Base-Base interactions energy: -352.477 where: short stacking energy: -128.550 Base-Backbone interact. energy: 0.311 local terms energy: -137.397210 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -429.410260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.410260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.675454 (E_RNA) where: Base-Base interactions energy: -304.031 where: short stacking energy: -113.086 Base-Backbone interact. energy: -0.821 local terms energy: -135.823716 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 11.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -487.074150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.074150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.748770 (E_RNA) where: Base-Base interactions energy: -358.524 where: short stacking energy: -126.510 Base-Backbone interact. energy: -0.510 local terms energy: -128.714048 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -35.518 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: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -594.484969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.484969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.981909 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.000 local terms energy: -168.325890 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -586.254112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.254112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.602397 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.001 local terms energy: -162.567074 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -580.093967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.093967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.321724 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.002 local terms energy: -158.484737 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -575.091701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.091701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.514462 (E_RNA) where: Base-Base interactions energy: -425.433 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.131 local terms energy: -149.949943 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -555.800849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.800849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.207235 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.002 local terms energy: -159.124340 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -50.114 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -538.525615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.525615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.063312 (E_RNA) where: Base-Base interactions energy: -403.974 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.003 local terms energy: -136.562397 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -554.618936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.618936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.326370 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.043 local terms energy: -152.758904 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -500.182112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.182112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.004672 (E_RNA) where: Base-Base interactions energy: -373.747 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.689 local terms energy: -127.568664 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -437.464144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.464144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.726824 (E_RNA) where: Base-Base interactions energy: -326.829 where: short stacking energy: -109.365 Base-Backbone interact. energy: -0.029 local terms energy: -116.868694 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 6.263 (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: 179 Temperature: 1.350000 Total energy: -461.073393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.073393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.154673 (E_RNA) where: Base-Base interactions energy: -339.022 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.087 local terms energy: -126.452013 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -587.399137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.399137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682845 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.238 local terms energy: -161.108694 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.186 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -589.351898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.351898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.565706 (E_RNA) where: Base-Base interactions energy: -424.702 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.003 local terms energy: -164.860760 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -52.139 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -573.802749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.802749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.414163 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.000 local terms energy: -154.709773 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -50.739 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -573.980404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.980404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.067275 (E_RNA) where: Base-Base interactions energy: -424.643 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.002 local terms energy: -149.422661 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.176 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: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -563.880465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.880465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.121602 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.002 local terms energy: -150.456804 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -553.310970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.310970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.523741 (E_RNA) where: Base-Base interactions energy: -407.536 where: short stacking energy: -151.973 Base-Backbone interact. energy: -0.012 local terms energy: -145.975815 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.221 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: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -553.290762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.290762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.208614 (E_RNA) where: Base-Base interactions energy: -405.650 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.014 local terms energy: -148.544792 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -488.620507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.620507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.255554 (E_RNA) where: Base-Base interactions energy: -355.375 where: short stacking energy: -130.520 Base-Backbone interact. energy: -0.304 local terms energy: -135.576213 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -37.607 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: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -479.458440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.458440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.197545 (E_RNA) where: Base-Base interactions energy: -355.982 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.733 local terms energy: -128.862420 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -404.155470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.155470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.790901 (E_RNA) where: Base-Base interactions energy: -300.246 where: short stacking energy: -108.011 Base-Backbone interact. energy: -0.070 local terms energy: -110.473947 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -586.933186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.933186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.476895 (E_RNA) where: Base-Base interactions energy: -428.979 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.001 local terms energy: -158.496139 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -47.314 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -576.370401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.370401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.565306 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.052 local terms energy: -157.585649 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -581.157987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.157987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.235399 (E_RNA) where: Base-Base interactions energy: -421.926 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.001 local terms energy: -159.307600 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -561.261727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.261727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.506148 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.000 local terms energy: -153.154206 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.468 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: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -566.465626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.465626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.864626 (E_RNA) where: Base-Base interactions energy: -414.971 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.003 local terms energy: -151.891149 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.068 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: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -556.904905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.904905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.050234 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -154.253 Base-Backbone interact. energy: -0.045 local terms energy: -142.996034 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -47.811 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -542.020624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.020624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.217044 (E_RNA) where: Base-Base interactions energy: -394.266 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.006 local terms energy: -147.944523 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.115 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: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -491.248936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.248936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.352622 (E_RNA) where: Base-Base interactions energy: -366.728 where: short stacking energy: -134.906 Base-Backbone interact. energy: 4.368 local terms energy: -132.992564 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -484.628170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.628170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.613985 (E_RNA) where: Base-Base interactions energy: -369.023 where: short stacking energy: -131.775 Base-Backbone interact. energy: -0.880 local terms energy: -118.710446 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -420.293207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.293207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.556025 (E_RNA) where: Base-Base interactions energy: -319.159 where: short stacking energy: -109.092 Base-Backbone interact. energy: -0.036 local terms energy: -108.360551 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 7.263 (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: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -588.093710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.093710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.241059 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.006 local terms energy: -161.456728 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -581.174869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.931036 (E_RNA) where: Base-Base interactions energy: -420.344 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.127 local terms energy: -161.459687 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -578.590269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040133 (E_RNA) where: Base-Base interactions energy: -421.275 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.001 local terms energy: -157.763812 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.112 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -581.052829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.388623 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.002 local terms energy: -164.346897 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -562.714362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.714362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.009796 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -161.825 Base-Backbone interact. energy: 1.464 local terms energy: -145.916676 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -47.541 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: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -562.947932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.423408 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.002 local terms energy: -159.493992 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -546.632657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.632657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.848109 (E_RNA) where: Base-Base interactions energy: -395.902 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.005 local terms energy: -151.940995 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -488.371661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.371661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.411114 (E_RNA) where: Base-Base interactions energy: -353.211 where: short stacking energy: -136.247 Base-Backbone interact. energy: -0.136 local terms energy: -138.063889 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -481.181745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.181745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.734913 (E_RNA) where: Base-Base interactions energy: -359.554 where: short stacking energy: -132.468 Base-Backbone interact. energy: -1.695 local terms energy: -121.485565 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -410.807628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.807628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.467299 (E_RNA) where: Base-Base interactions energy: -296.892 where: short stacking energy: -117.727 Base-Backbone interact. energy: -0.826 local terms energy: -121.749369 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 8.660 (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: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -594.557721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.557721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.018089 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.076 local terms energy: -168.866649 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -583.657809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972494 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.001 local terms energy: -165.225738 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -49.922 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: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -570.782170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.503247 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.003 local terms energy: -162.107339 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.157 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: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -561.737218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.737218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983770 (E_RNA) where: Base-Base interactions energy: -406.863 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.001 local terms energy: -155.119464 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -555.051269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.051269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.663764 (E_RNA) where: Base-Base interactions energy: -410.271 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.013 local terms energy: -145.379721 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -555.627663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.627663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.190931 (E_RNA) where: Base-Base interactions energy: -408.930 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.001 local terms energy: -147.259441 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -47.500 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: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -553.994029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.994029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.299572 (E_RNA) where: Base-Base interactions energy: -419.369 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.044 local terms energy: -134.886564 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -50.116 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: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -485.093569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.093569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.924370 (E_RNA) where: Base-Base interactions energy: -362.225 where: short stacking energy: -136.565 Base-Backbone interact. energy: -0.088 local terms energy: -125.611407 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -40.989 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -476.112499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.112499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.176081 (E_RNA) where: Base-Base interactions energy: -353.486 where: short stacking energy: -125.369 Base-Backbone interact. energy: -0.742 local terms energy: -123.948122 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -413.515057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.515057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.008736 (E_RNA) where: Base-Base interactions energy: -300.878 where: short stacking energy: -102.904 Base-Backbone interact. energy: 0.604 local terms energy: -118.735483 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -582.072925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.072925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.485208 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.009 local terms energy: -157.805458 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -584.759863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.134678 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.000 local terms energy: -157.338381 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -572.768626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.768626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.156700 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.001 local terms energy: -151.807363 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -47.683 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: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -569.231969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.854009 (E_RNA) where: Base-Base interactions energy: -419.595 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.002 local terms energy: -151.412942 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -559.531902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.531902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.785911 (E_RNA) where: Base-Base interactions energy: -416.119 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.015 local terms energy: -143.651311 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -542.480062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.480062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.934963 (E_RNA) where: Base-Base interactions energy: -394.928 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.014 local terms energy: -147.993306 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -548.861879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.861879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.290445 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.003 local terms energy: -137.649231 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -48.402 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: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -487.886243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.886243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.804522 (E_RNA) where: Base-Base interactions energy: -356.929 where: short stacking energy: -125.322 Base-Backbone interact. energy: -0.440 local terms energy: -131.435738 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -464.935974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.935974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.068913 (E_RNA) where: Base-Base interactions energy: -334.111 where: short stacking energy: -123.952 Base-Backbone interact. energy: -0.986 local terms energy: -134.971547 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -408.468495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.468495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.237134 (E_RNA) where: Base-Base interactions energy: -305.791 where: short stacking energy: -115.507 Base-Backbone interact. energy: -0.158 local terms energy: -116.287465 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 13.769 (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: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -586.923440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.923440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198055 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.009 local terms energy: -157.458469 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -580.751678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.751678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.171551 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.001 local terms energy: -163.563954 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -48.598 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -580.193720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.193720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.651965 (E_RNA) where: Base-Base interactions energy: -414.138 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.001 local terms energy: -166.735693 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -570.404691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.404691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.926829 (E_RNA) where: Base-Base interactions energy: -416.052 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.008 local terms energy: -154.866712 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -566.524049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.524049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.864996 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.026 local terms energy: -152.935081 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -564.001457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.001457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.530048 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -162.280 Base-Backbone interact. energy: 0.106 local terms energy: -150.285805 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -546.881702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.229860 (E_RNA) where: Base-Base interactions energy: -400.090 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.001 local terms energy: -147.138966 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -47.841 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: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -481.680144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.680144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.365656 (E_RNA) where: Base-Base interactions energy: -343.790 where: short stacking energy: -128.033 Base-Backbone interact. energy: -1.246 local terms energy: -140.329178 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -487.083759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.083759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.774855 (E_RNA) where: Base-Base interactions energy: -361.983 where: short stacking energy: -126.431 Base-Backbone interact. energy: -2.828 local terms energy: -123.963008 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -39.464 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: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -398.925298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.925298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.623711 (E_RNA) where: Base-Base interactions energy: -293.472 where: short stacking energy: -98.324 Base-Backbone interact. energy: -1.705 local terms energy: -111.446765 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 7.698 (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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -590.142080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550033 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.000 local terms energy: -164.472354 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -589.989002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.165053 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.001 local terms energy: -160.516022 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -578.359362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.359362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782444 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.013 local terms energy: -160.249557 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -578.970305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.970305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.340801 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.001 local terms energy: -159.387701 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -562.630180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.630180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.094396 (E_RNA) where: Base-Base interactions energy: -409.657 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.002 local terms energy: -153.435334 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -555.853821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.853821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.146773 (E_RNA) where: Base-Base interactions energy: -408.640 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.005 local terms energy: -148.953845 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -559.710140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.710140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.391383 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.003 local terms energy: -155.982136 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -485.035188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.035188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.641031 (E_RNA) where: Base-Base interactions energy: -354.958 where: short stacking energy: -123.953 Base-Backbone interact. energy: -0.301 local terms energy: -132.381794 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -482.114302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.114302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.346345 (E_RNA) where: Base-Base interactions energy: -362.882 where: short stacking energy: -126.574 Base-Backbone interact. energy: 2.888 local terms energy: -125.352106 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -427.915712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.915712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.512099 (E_RNA) where: Base-Base interactions energy: -313.543 where: short stacking energy: -115.375 Base-Backbone interact. energy: 2.242 local terms energy: -123.211485 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -587.928310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.285053 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.006 local terms energy: -166.996558 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -586.396331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.396331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.637464 (E_RNA) where: Base-Base interactions energy: -426.597 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.002 local terms energy: -160.038325 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -580.513160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.513160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.759414 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.000 local terms energy: -152.722921 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -49.693 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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -568.039168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.475055 (E_RNA) where: Base-Base interactions energy: -423.595 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.041 local terms energy: -144.839033 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -571.909424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.909424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.149494 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.044 local terms energy: -149.363244 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -553.787483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.787483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129457 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -146.480 Base-Backbone interact. energy: -0.302 local terms energy: -153.222051 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.263 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: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -547.676542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.676542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.360580 (E_RNA) where: Base-Base interactions energy: -394.432 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.008 local terms energy: -153.920018 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.616 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: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -507.147080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.147080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.801922 (E_RNA) where: Base-Base interactions energy: -369.486 where: short stacking energy: -136.958 Base-Backbone interact. energy: -1.244 local terms energy: -137.072238 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -484.719626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.719626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.975849 (E_RNA) where: Base-Base interactions energy: -358.824 where: short stacking energy: -133.170 Base-Backbone interact. energy: 3.318 local terms energy: -132.470557 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -39.802 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: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -361.245621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.245621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.792365 (E_RNA) where: Base-Base interactions energy: -267.782 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.675 local terms energy: -99.279225 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -582.736113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.736113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875361 (E_RNA) where: Base-Base interactions energy: -422.303 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.001 local terms energy: -160.571433 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.448 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -589.185936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.185936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292395 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.002 local terms energy: -160.396943 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -578.360004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.360004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.700135 (E_RNA) where: Base-Base interactions energy: -423.286 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.001 local terms energy: -155.413126 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -48.732 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -568.569174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.569174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.858725 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.002 local terms energy: -148.812532 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -566.527336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.527336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.851777 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.588 local terms energy: -155.562127 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.131 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: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -551.371816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.371816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.405583 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.001 local terms energy: -139.981653 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -48.565 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: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -553.528645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.817912 (E_RNA) where: Base-Base interactions energy: -401.149 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.001 local terms energy: -152.667314 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -509.575296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.575296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444971 (E_RNA) where: Base-Base interactions energy: -373.649 where: short stacking energy: -139.955 Base-Backbone interact. energy: 1.587 local terms energy: -141.258379 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -458.069824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.069824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.272788 (E_RNA) where: Base-Base interactions energy: -339.832 where: short stacking energy: -122.624 Base-Backbone interact. energy: -0.543 local terms energy: -121.897653 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -37.487 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: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -368.567274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.567274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.236430 (E_RNA) where: Base-Base interactions energy: -279.432 where: short stacking energy: -100.581 Base-Backbone interact. energy: 0.610 local terms energy: -96.413996 where: bonds (distance) C4'-P energy: -9.125 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 6.669 (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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -580.056914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.056914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.214894 (E_RNA) where: Base-Base interactions energy: -416.025 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.001 local terms energy: -164.188458 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -50.255 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -575.017661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.017661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.167548 (E_RNA) where: Base-Base interactions energy: -419.522 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.002 local terms energy: -155.643626 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -588.845545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.845545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.906534 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.000 local terms energy: -157.793029 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -51.720 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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -575.914501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.164597 (E_RNA) where: Base-Base interactions energy: -418.611 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.041 local terms energy: -157.512063 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -563.982607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.982607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.264521 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.055 local terms energy: -142.309475 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -557.487988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886946 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.001 local terms energy: -153.323749 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -49.367 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: 189 Temperature: 1.200000 Total energy: -551.943897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.943897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.175084 (E_RNA) where: Base-Base interactions energy: -395.575 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.002 local terms energy: -156.597298 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -493.125086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.125086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.461937 (E_RNA) where: Base-Base interactions energy: -366.133 where: short stacking energy: -134.402 Base-Backbone interact. energy: 1.146 local terms energy: -133.475066 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 5.337 (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: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -492.662860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.662860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.521023 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -132.481 Base-Backbone interact. energy: 2.014 local terms energy: -124.159319 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -421.697312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.697312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.282656 (E_RNA) where: Base-Base interactions energy: -326.339 where: short stacking energy: -115.014 Base-Backbone interact. energy: 5.485 local terms energy: -106.849875 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -586.205013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.205013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311225 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.001 local terms energy: -151.258700 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -581.698408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.698408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.796270 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.044 local terms energy: -164.100503 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -576.019018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.019018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222692 (E_RNA) where: Base-Base interactions energy: -411.489 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.125 local terms energy: -164.609071 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.744 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: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -566.860228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.860228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.183527 (E_RNA) where: Base-Base interactions energy: -411.351 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.128 local terms energy: -155.704999 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -48.502 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: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -565.036224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.036224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.108949 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.003 local terms energy: -160.449766 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -548.637397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.637397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.621674 (E_RNA) where: Base-Base interactions energy: -405.043 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.003 local terms energy: -145.391975 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -559.522901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.522901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.867558 (E_RNA) where: Base-Base interactions energy: -397.850 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.000 local terms energy: -162.016852 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -51.293 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: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -489.636864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.636864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.872982 (E_RNA) where: Base-Base interactions energy: -357.395 where: short stacking energy: -128.355 Base-Backbone interact. energy: 2.016 local terms energy: -139.493693 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -41.393 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: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -493.727100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.727100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.958663 (E_RNA) where: Base-Base interactions energy: -355.648 where: short stacking energy: -127.252 Base-Backbone interact. energy: -0.169 local terms energy: -142.141365 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -40.040 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: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -417.955499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.955499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.644259 (E_RNA) where: Base-Base interactions energy: -310.446 where: short stacking energy: -110.258 Base-Backbone interact. energy: 0.224 local terms energy: -115.260652 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -589.597621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.597621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692041 (E_RNA) where: Base-Base interactions energy: -421.353 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.002 local terms energy: -168.337136 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -587.442802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.504037 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.003 local terms energy: -163.925493 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.028 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -571.806786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.806786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050998 (E_RNA) where: Base-Base interactions energy: -409.725 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.171 local terms energy: -162.154397 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -586.374598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.552616 (E_RNA) where: Base-Base interactions energy: -426.795 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.003 local terms energy: -159.754374 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -562.986952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.986952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352318 (E_RNA) where: Base-Base interactions energy: -407.423 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.003 local terms energy: -155.926659 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.270 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: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -556.540109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.540109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.759360 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.124 local terms energy: -147.232208 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -547.806166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.806166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.162335 (E_RNA) where: Base-Base interactions energy: -412.492 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.013 local terms energy: -135.657969 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -500.711980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.711980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.391634 (E_RNA) where: Base-Base interactions energy: -370.464 where: short stacking energy: -131.842 Base-Backbone interact. energy: -1.405 local terms energy: -130.522371 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -482.728032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.728032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.438416 (E_RNA) where: Base-Base interactions energy: -343.816 where: short stacking energy: -129.445 Base-Backbone interact. energy: 0.676 local terms energy: -142.298382 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -36.732 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: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -403.823910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.823910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.408467 (E_RNA) where: Base-Base interactions energy: -303.503 where: short stacking energy: -107.263 Base-Backbone interact. energy: -0.280 local terms energy: -106.843683 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -591.977046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.977046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.442426 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.004 local terms energy: -165.041936 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -51.507 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: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -586.194129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.194129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377629 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.001 local terms energy: -160.045888 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -49.429 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: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -584.940631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.940631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.268821 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.000 local terms energy: -157.758574 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -52.230 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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -586.248684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.248684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.713287 (E_RNA) where: Base-Base interactions energy: -424.022 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.000 local terms energy: -162.691061 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -570.556761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.556761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.775905 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.007 local terms energy: -152.491583 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -545.770974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.770974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.303833 (E_RNA) where: Base-Base interactions energy: -401.895 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.191 local terms energy: -144.217624 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -549.334245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.334245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144898 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.214 local terms energy: -149.489631 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -486.045987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.045987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.765541 (E_RNA) where: Base-Base interactions energy: -365.913 where: short stacking energy: -128.401 Base-Backbone interact. energy: -0.106 local terms energy: -123.745944 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -472.851622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.851622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.365103 (E_RNA) where: Base-Base interactions energy: -353.764 where: short stacking energy: -130.286 Base-Backbone interact. energy: 2.952 local terms energy: -124.552530 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -402.390346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.390346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.175490 (E_RNA) where: Base-Base interactions energy: -297.515 where: short stacking energy: -105.164 Base-Backbone interact. energy: -0.049 local terms energy: -117.475239 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 11.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -590.507083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.728588 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.124 local terms energy: -163.960719 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -584.671053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.671053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.929418 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.011 local terms energy: -160.162761 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.658 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: 193 Temperature: 1.000000 Total energy: -579.219876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.219876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.540647 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.003 local terms energy: -158.447791 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -571.564362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.564362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.064279 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.000 local terms energy: -159.811636 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -565.908788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.908788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.561929 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.001 local terms energy: -156.576871 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -552.394114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.887357 (E_RNA) where: Base-Base interactions energy: -408.240 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.014 local terms energy: -144.632873 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -50.405 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: 193 Temperature: 1.200000 Total energy: -562.878303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.878303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.529730 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.009 local terms energy: -151.120586 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -500.563451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.563451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.573504 (E_RNA) where: Base-Base interactions energy: -364.715 where: short stacking energy: -128.063 Base-Backbone interact. energy: 1.348 local terms energy: -140.206447 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -39.371 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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -476.369064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.369064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.908218 (E_RNA) where: Base-Base interactions energy: -357.851 where: short stacking energy: -131.141 Base-Backbone interact. energy: -0.056 local terms energy: -124.001034 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -38.635 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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -422.803919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.803919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.913529 (E_RNA) where: Base-Base interactions energy: -320.565 where: short stacking energy: -113.060 Base-Backbone interact. energy: -0.305 local terms energy: -109.197452 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -587.245511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.245511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528323 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.005 local terms energy: -165.156730 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.148 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: 194 Temperature: 0.950000 Total energy: -580.665052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.665052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.990550 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.041 local terms energy: -164.154271 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -583.370472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.370472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.761510 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.281 local terms energy: -164.081203 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -51.602 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -567.795021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.795021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.866807 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.002 local terms energy: -151.676099 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -556.457893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.457893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.250679 (E_RNA) where: Base-Base interactions energy: -403.738 where: short stacking energy: -151.881 Base-Backbone interact. energy: -0.031 local terms energy: -153.552516 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -562.479119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.479119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.856457 (E_RNA) where: Base-Base interactions energy: -408.222 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.002 local terms energy: -154.633077 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -49.093 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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -558.438386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.438386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.691142 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.027 local terms energy: -145.557631 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -499.965874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.965874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.619700 (E_RNA) where: Base-Base interactions energy: -380.017 where: short stacking energy: -134.036 Base-Backbone interact. energy: -0.364 local terms energy: -120.238738 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -481.909504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.909504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.891638 (E_RNA) where: Base-Base interactions energy: -354.854 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.587 local terms energy: -129.450595 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -36.586 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: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -413.214542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.214542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.249124 (E_RNA) where: Base-Base interactions energy: -312.231 where: short stacking energy: -110.977 Base-Backbone interact. energy: 0.225 local terms energy: -109.243438 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 8.035 (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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -590.153003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.153003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.274647 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.002 local terms energy: -165.849251 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -576.124501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.124501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.506372 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.004 local terms energy: -155.347126 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -581.471885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.471885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957345 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.001 local terms energy: -155.325702 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -573.030970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.030970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.512369 (E_RNA) where: Base-Base interactions energy: -414.135 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.002 local terms energy: -159.911166 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -564.841293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.841293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.365738 (E_RNA) where: Base-Base interactions energy: -409.595 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.122 local terms energy: -155.648772 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.039 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -545.373372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.037273 (E_RNA) where: Base-Base interactions energy: -395.683 where: short stacking energy: -148.521 Base-Backbone interact. energy: -0.001 local terms energy: -150.352543 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -46.797 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -546.107218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.107218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.499493 (E_RNA) where: Base-Base interactions energy: -400.292 where: short stacking energy: -148.710 Base-Backbone interact. energy: -0.013 local terms energy: -146.194646 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.188 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: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -492.989830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.989830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.227852 (E_RNA) where: Base-Base interactions energy: -374.237 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.262 local terms energy: -121.729594 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -468.305639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.305639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.790606 (E_RNA) where: Base-Base interactions energy: -349.954 where: short stacking energy: -119.000 Base-Backbone interact. energy: -0.324 local terms energy: -119.512730 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -394.357115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.357115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.463004 (E_RNA) where: Base-Base interactions energy: -278.718 where: short stacking energy: -99.682 Base-Backbone interact. energy: -0.645 local terms energy: -124.100303 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -595.510848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.510848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.692927 (E_RNA) where: Base-Base interactions energy: -434.873 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.001 local terms energy: -160.819086 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -581.454272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.454272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.613260 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -162.473 Base-Backbone interact. energy: 0.791 local terms energy: -160.714017 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -576.887333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.887333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.123609 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.001 local terms energy: -160.850795 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -52.023 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: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -573.957900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.957900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.135456 (E_RNA) where: Base-Base interactions energy: -423.023 where: short stacking energy: -159.958 Base-Backbone interact. energy: 0.346 local terms energy: -151.458327 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -562.126117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.126117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.450658 (E_RNA) where: Base-Base interactions energy: -418.896 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.002 local terms energy: -143.553005 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.112 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -554.466207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.466207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.716500 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.001 local terms energy: -142.622505 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -564.292754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.292754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.726016 (E_RNA) where: Base-Base interactions energy: -411.587 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.001 local terms energy: -153.137682 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.368 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: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -498.840709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.840709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.520643 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -130.494 Base-Backbone interact. energy: -0.184 local terms energy: -128.831558 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -428.451944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.451944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.045184 (E_RNA) where: Base-Base interactions energy: -325.248 where: short stacking energy: -106.144 Base-Backbone interact. energy: -0.265 local terms energy: -108.533116 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -440.393797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.393797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.473203 (E_RNA) where: Base-Base interactions energy: -338.945 where: short stacking energy: -120.354 Base-Backbone interact. energy: -0.339 local terms energy: -103.189288 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -592.235015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.235015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.322358 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.123 local terms energy: -167.104769 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.854 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: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -590.671746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.671746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290543 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.000 local terms energy: -163.419943 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -586.570263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.570263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.684047 (E_RNA) where: Base-Base interactions energy: -427.074 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.166 local terms energy: -159.444016 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -573.186379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.186379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.316566 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.003 local terms energy: -149.331901 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -555.156907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.156907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.761182 (E_RNA) where: Base-Base interactions energy: -421.539 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.150 local terms energy: -134.071647 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -50.027 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: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -560.501067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.501067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846361 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.001 local terms energy: -152.742356 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -552.797956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.797956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.387721 (E_RNA) where: Base-Base interactions energy: -412.772 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.002 local terms energy: -140.613645 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -46.744 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: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -490.276565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.276565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.052003 (E_RNA) where: Base-Base interactions energy: -371.939 where: short stacking energy: -128.500 Base-Backbone interact. energy: -0.703 local terms energy: -120.410255 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 2.775 (S_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: 197 Temperature: 1.300000 Total energy: -434.931159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.931159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.567243 (E_RNA) where: Base-Base interactions energy: -312.677 where: short stacking energy: -108.627 Base-Backbone interact. energy: -0.315 local terms energy: -126.575005 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -453.001314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.001314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.313239 (E_RNA) where: Base-Base interactions energy: -336.102 where: short stacking energy: -124.968 Base-Backbone interact. energy: -1.329 local terms energy: -117.882515 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -40.645 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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -586.916407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.916407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.969194 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.001 local terms energy: -161.997676 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -586.628458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840131 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.001 local terms energy: -163.791608 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -577.915588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.915588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469611 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.003 local terms energy: -166.086650 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -562.264733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.264733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.743502 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.001 local terms energy: -152.763710 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -542.921654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.921654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.685966 (E_RNA) where: Base-Base interactions energy: -403.932 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.002 local terms energy: -141.251911 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -563.001464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.350226 (E_RNA) where: Base-Base interactions energy: -416.501 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.002 local terms energy: -146.847144 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -48.998 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: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -539.923497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.923497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.531142 (E_RNA) where: Base-Base interactions energy: -396.172 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.008 local terms energy: -144.351608 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -46.599 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: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -492.732237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.732237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.289196 (E_RNA) where: Base-Base interactions energy: -350.602 where: short stacking energy: -130.207 Base-Backbone interact. energy: -0.593 local terms energy: -144.094438 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -480.172009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.172009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.070952 (E_RNA) where: Base-Base interactions energy: -352.992 where: short stacking energy: -125.411 Base-Backbone interact. energy: -0.159 local terms energy: -131.919864 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -411.010556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.010556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.176142 (E_RNA) where: Base-Base interactions energy: -307.138 where: short stacking energy: -104.925 Base-Backbone interact. energy: 2.229 local terms energy: -111.266958 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 5.166 (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: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -595.537976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.537976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555028 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.001 local terms energy: -162.807031 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -589.723021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.723021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.503755 (E_RNA) where: Base-Base interactions energy: -424.275 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.280 local terms energy: -165.948922 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -577.829724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.829724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.341387 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.001 local terms energy: -161.199323 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -566.178388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.178388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.566189 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.403 local terms energy: -148.922421 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -561.471019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.471019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.763927 (E_RNA) where: Base-Base interactions energy: -409.575 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.002 local terms energy: -152.186909 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -558.619835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.619835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.914129 (E_RNA) where: Base-Base interactions energy: -407.000 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.045 local terms energy: -151.869021 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -557.544921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860395 (E_RNA) where: Base-Base interactions energy: -412.049 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.002 local terms energy: -145.867295 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -486.379485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.379485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.286707 (E_RNA) where: Base-Base interactions energy: -357.354 where: short stacking energy: -125.455 Base-Backbone interact. energy: 2.610 local terms energy: -135.542341 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -507.345395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.345395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.708431 (E_RNA) where: Base-Base interactions energy: -374.377 where: short stacking energy: -135.307 Base-Backbone interact. energy: 0.412 local terms energy: -134.743123 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -421.006699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.006699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.260019 (E_RNA) where: Base-Base interactions energy: -309.984 where: short stacking energy: -110.798 Base-Backbone interact. energy: -0.652 local terms energy: -116.623526 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 6.253 (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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -595.453706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767149 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.003 local terms energy: -168.748896 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -579.788507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.788507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138963 (E_RNA) where: Base-Base interactions energy: -420.843 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.238 local terms energy: -159.058497 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -580.036146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.036146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.228191 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.002 local terms energy: -151.440143 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -569.707174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.707174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311010 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.285 local terms energy: -154.862736 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -551.773006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.297926 (E_RNA) where: Base-Base interactions energy: -411.611 where: short stacking energy: -149.122 Base-Backbone interact. energy: -0.280 local terms energy: -140.406397 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -551.574261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.574261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.173804 (E_RNA) where: Base-Base interactions energy: -402.289 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.157 local terms energy: -149.727790 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -50.021 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: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -551.998509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.998509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.209489 (E_RNA) where: Base-Base interactions energy: -411.540 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.001 local terms energy: -141.559873 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -490.387748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.387748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.542606 (E_RNA) where: Base-Base interactions energy: -362.779 where: short stacking energy: -138.202 Base-Backbone interact. energy: -1.437 local terms energy: -127.326612 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -40.117 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: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -480.598360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.598360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.050710 (E_RNA) where: Base-Base interactions energy: -360.971 where: short stacking energy: -127.660 Base-Backbone interact. energy: -1.520 local terms energy: -120.558888 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -409.792990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.792990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.724139 (E_RNA) where: Base-Base interactions energy: -305.390 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.506 local terms energy: -110.828180 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -600.311016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.311016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852378 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.002 local terms energy: -168.008854 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -583.554869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.689677 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.005 local terms energy: -163.062818 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -567.557571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.557571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.670301 (E_RNA) where: Base-Base interactions energy: -415.257 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.001 local terms energy: -152.412439 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -48.825 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: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -574.914854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.914854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323242 (E_RNA) where: Base-Base interactions energy: -413.737 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.005 local terms energy: -161.581855 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.969 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: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -563.042258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.042258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.526029 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.588 local terms energy: -158.840612 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -552.745471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.745471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.068044 (E_RNA) where: Base-Base interactions energy: -406.402 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.005 local terms energy: -146.660721 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -49.013 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: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -541.656020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.656020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.306515 (E_RNA) where: Base-Base interactions energy: -396.987 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.003 local terms energy: -145.316394 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -46.347 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: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -489.700863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.700863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.326809 (E_RNA) where: Base-Base interactions energy: -361.577 where: short stacking energy: -135.361 Base-Backbone interact. energy: -0.496 local terms energy: -131.254038 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 3.626 (S_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: 201 Temperature: 1.300000 Total energy: -505.260365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.260365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.636582 (E_RNA) where: Base-Base interactions energy: -355.541 where: short stacking energy: -129.976 Base-Backbone interact. energy: -0.533 local terms energy: -150.562938 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -383.608125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.608125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749557 (E_RNA) where: Base-Base interactions energy: -283.918 where: short stacking energy: -101.175 Base-Backbone interact. energy: -0.842 local terms energy: -103.989617 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -589.286268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.518861 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.126 local terms energy: -161.145908 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.251 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: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -587.348461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.348461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.491616 (E_RNA) where: Base-Base interactions energy: -418.285 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.000 local terms energy: -169.206094 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.295 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -575.146077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.146077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.383708 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.002 local terms energy: -162.583662 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -46.865 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: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -569.445906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.445906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.546223 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.003 local terms energy: -153.951507 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.973 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: 202 Temperature: 1.100000 Total energy: -563.284596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.284596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718051 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.004 local terms energy: -148.440923 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -46.944 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -560.641831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.641831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.174690 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.013 local terms energy: -148.004240 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -550.463822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.463822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.907600 (E_RNA) where: Base-Base interactions energy: -404.245 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.001 local terms energy: -146.662202 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -485.599366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.599366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.959485 (E_RNA) where: Base-Base interactions energy: -354.603 where: short stacking energy: -142.806 Base-Backbone interact. energy: -1.698 local terms energy: -134.658264 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -437.033587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.033587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.423418 (E_RNA) where: Base-Base interactions energy: -325.273 where: short stacking energy: -115.561 Base-Backbone interact. energy: 0.609 local terms energy: -120.759848 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -473.782191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.782191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.792641 (E_RNA) where: Base-Base interactions energy: -344.305 where: short stacking energy: -126.244 Base-Backbone interact. energy: -0.314 local terms energy: -137.174024 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -593.478925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.478925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.586457 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.041 local terms energy: -164.611267 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -51.580 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -584.604031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.604031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819110 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.002 local terms energy: -159.778725 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -585.179818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.179818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.267559 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.001 local terms energy: -165.431283 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -571.798053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.798053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.081184 (E_RNA) where: Base-Base interactions energy: -412.483 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.004 local terms energy: -159.593509 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.891 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -572.508791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.508791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990682 (E_RNA) where: Base-Base interactions energy: -409.618 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.593 local terms energy: -162.779887 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.615 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: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -543.856223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.856223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.091894 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.007 local terms energy: -131.837490 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -538.099583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.099583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.154182 (E_RNA) where: Base-Base interactions energy: -395.104 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.309 local terms energy: -142.740875 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -497.352016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.352016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.611754 (E_RNA) where: Base-Base interactions energy: -373.344 where: short stacking energy: -132.567 Base-Backbone interact. energy: 5.110 local terms energy: -131.377919 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -435.417540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.417540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.086325 (E_RNA) where: Base-Base interactions energy: -324.814 where: short stacking energy: -116.070 Base-Backbone interact. energy: 0.270 local terms energy: -116.541883 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -473.624992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.624992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.709247 (E_RNA) where: Base-Base interactions energy: -347.777 where: short stacking energy: -122.905 Base-Backbone interact. energy: -0.462 local terms energy: -130.470427 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -599.644564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804153 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.001 local terms energy: -166.678013 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -589.843619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.843619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.053156 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.403 local terms energy: -160.904630 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -585.881397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.881397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018022 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.124 local terms energy: -165.443003 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -577.196945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.196945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.438665 (E_RNA) where: Base-Base interactions energy: -424.873 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.001 local terms energy: -153.063559 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -556.942142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.942142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.219478 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.001 local terms energy: -153.935055 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -48.630 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: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -553.207600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.207600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.715439 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -145.549 Base-Backbone interact. energy: -0.006 local terms energy: -151.263074 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -535.927641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.927641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.682970 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.002 local terms energy: -142.395636 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -495.117331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.117331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.280569 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -141.284 Base-Backbone interact. energy: -1.091 local terms energy: -125.296565 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -475.751417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.751417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.139468 (E_RNA) where: Base-Base interactions energy: -350.183 where: short stacking energy: -129.935 Base-Backbone interact. energy: -0.488 local terms energy: -127.467821 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -415.214749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.214749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.045588 (E_RNA) where: Base-Base interactions energy: -310.447 where: short stacking energy: -110.759 Base-Backbone interact. energy: -0.533 local terms energy: -108.065669 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -27.088 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -596.884796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.031942 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.000 local terms energy: -169.443248 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -577.596317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.596317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932225 (E_RNA) where: Base-Base interactions energy: -417.411 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.004 local terms energy: -163.759241 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -571.235822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.538111 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.001 local terms energy: -153.038763 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.302 (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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -568.961209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.961209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.829987 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.000 local terms energy: -157.246274 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -561.736652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.736652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.968024 (E_RNA) where: Base-Base interactions energy: -411.954 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.009 local terms energy: -150.005402 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -546.115242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.115242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.363061 (E_RNA) where: Base-Base interactions energy: -405.749 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.103 local terms energy: -140.511300 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -545.327091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.327091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.678866 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.588 local terms energy: -150.155908 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -467.953683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.953683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.796638 (E_RNA) where: Base-Base interactions energy: -346.563 where: short stacking energy: -126.908 Base-Backbone interact. energy: 0.635 local terms energy: -126.869169 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -34.364 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: 205 Temperature: 1.300000 Total energy: -485.719986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.719986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.128541 (E_RNA) where: Base-Base interactions energy: -355.277 where: short stacking energy: -132.854 Base-Backbone interact. energy: -0.327 local terms energy: -134.524660 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -369.283816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.283816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.276202 (E_RNA) where: Base-Base interactions energy: -267.901 where: short stacking energy: -89.323 Base-Backbone interact. energy: 1.044 local terms energy: -113.418850 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 10.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -589.030343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.030343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.228890 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.003 local terms energy: -166.657573 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -587.986891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.986891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.104462 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.005 local terms energy: -164.246598 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -579.388506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.388506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.677228 (E_RNA) where: Base-Base interactions energy: -408.222 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.001 local terms energy: -171.454103 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -48.877 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: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -566.078938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.078938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.249618 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.000 local terms energy: -147.999463 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -50.787 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -547.683000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.683000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.195597 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -150.326 Base-Backbone interact. energy: -0.050 local terms energy: -150.260496 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -49.658 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: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -558.039572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.427034 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -146.119 Base-Backbone interact. energy: -0.003 local terms energy: -152.587634 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -47.695 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: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -549.211239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.211239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526079 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.004 local terms energy: -138.854417 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -494.552923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.552923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.773643 (E_RNA) where: Base-Base interactions energy: -351.133 where: short stacking energy: -126.010 Base-Backbone interact. energy: -0.343 local terms energy: -144.298049 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -469.252474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.252474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.482689 (E_RNA) where: Base-Base interactions energy: -339.613 where: short stacking energy: -130.744 Base-Backbone interact. energy: -0.188 local terms energy: -131.682500 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -382.148218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.148218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.230854 (E_RNA) where: Base-Base interactions energy: -305.277 where: short stacking energy: -108.990 Base-Backbone interact. energy: 7.745 local terms energy: -93.698536 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -30.430 Dist. restrs. and SS energy: 9.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -592.650498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.650498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.022408 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.000 local terms energy: -166.001829 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -582.795127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.795127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.274626 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.609 local terms energy: -163.742938 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -574.167378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348926 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.001 local terms energy: -157.509783 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -48.228 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: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -557.686585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.686585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.262841 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.003 local terms energy: -162.179422 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -559.976312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.976312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.310237 (E_RNA) where: Base-Base interactions energy: -406.937 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.003 local terms energy: -153.370247 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -48.590 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -560.745443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.745443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.994876 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.001 local terms energy: -148.476017 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -555.821967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.821967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.238763 (E_RNA) where: Base-Base interactions energy: -406.351 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.157 local terms energy: -150.480698 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -500.835229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.835229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.156376 (E_RNA) where: Base-Base interactions energy: -358.902 where: short stacking energy: -127.835 Base-Backbone interact. energy: -1.510 local terms energy: -141.743942 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -466.620448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.620448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.870630 (E_RNA) where: Base-Base interactions energy: -340.593 where: short stacking energy: -128.670 Base-Backbone interact. energy: -0.307 local terms energy: -128.970022 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -387.490500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.490500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.549031 (E_RNA) where: Base-Base interactions energy: -293.438 where: short stacking energy: -98.331 Base-Backbone interact. energy: -0.153 local terms energy: -102.958299 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 9.059 (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: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -593.770070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.770070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.389566 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.002 local terms energy: -170.596089 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -591.294212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.294212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.578975 (E_RNA) where: Base-Base interactions energy: -427.750 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.011 local terms energy: -164.095989 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -577.473273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.473273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679541 (E_RNA) where: Base-Base interactions energy: -415.748 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.008 local terms energy: -161.923802 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -50.381 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -557.093410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.093410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.351876 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.001 local terms energy: -146.247731 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -566.957494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.957494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.265786 (E_RNA) where: Base-Base interactions energy: -411.854 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.004 local terms energy: -155.407537 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -49.678 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: 208 Temperature: 1.150000 Total energy: -548.607588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.607588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.007822 (E_RNA) where: Base-Base interactions energy: -401.062 where: short stacking energy: -147.665 Base-Backbone interact. energy: -0.001 local terms energy: -147.944505 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -552.080992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.080992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215550 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.138 local terms energy: -143.989805 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -49.969 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: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -501.357591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.357591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.454136 (E_RNA) where: Base-Base interactions energy: -370.437 where: short stacking energy: -130.748 Base-Backbone interact. energy: -0.261 local terms energy: -131.755975 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -485.888568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.888568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.075278 (E_RNA) where: Base-Base interactions energy: -359.884 where: short stacking energy: -134.343 Base-Backbone interact. energy: -0.469 local terms energy: -130.721941 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -380.764098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.764098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.849375 (E_RNA) where: Base-Base interactions energy: -282.674 where: short stacking energy: -110.178 Base-Backbone interact. energy: 2.062 local terms energy: -113.237966 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 13.085 (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: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -593.482891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.482891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.867864 (E_RNA) where: Base-Base interactions energy: -431.186 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.001 local terms energy: -163.100850 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -584.373053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.697886 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.003 local terms energy: -157.730346 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -572.852968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.852968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.365771 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.575 local terms energy: -156.588930 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -570.232776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.232776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352550 (E_RNA) where: Base-Base interactions energy: -425.055 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.122 local terms energy: -145.175173 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -50.301 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: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -556.474629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.474629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.820317 (E_RNA) where: Base-Base interactions energy: -410.603 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.005 local terms energy: -146.212720 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.390 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: 209 Temperature: 1.150000 Total energy: -557.440656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.440656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804127 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.245 local terms energy: -143.018404 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -554.217117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.217117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.449495 (E_RNA) where: Base-Base interactions energy: -413.313 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.004 local terms energy: -141.132506 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.034 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -478.235047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.235047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.144497 (E_RNA) where: Base-Base interactions energy: -365.623 where: short stacking energy: -128.221 Base-Backbone interact. energy: 5.770 local terms energy: -121.291069 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -486.859820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.859820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.268488 (E_RNA) where: Base-Base interactions energy: -359.940 where: short stacking energy: -129.188 Base-Backbone interact. energy: 2.620 local terms energy: -131.948159 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -465.183083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.183083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.350307 (E_RNA) where: Base-Base interactions energy: -354.243 where: short stacking energy: -128.014 Base-Backbone interact. energy: -0.122 local terms energy: -111.985050 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -599.546805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.546805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.606925 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.005 local terms energy: -166.021025 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -586.585387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.585387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.842529 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.003 local terms energy: -164.689696 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -576.988560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.988560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.045517 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.000 local terms energy: -158.761905 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -50.640 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: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -565.587858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.587858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279493 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.001 local terms energy: -156.211343 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -568.166307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.631529 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.000 local terms energy: -153.240741 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -556.641358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.641358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.745968 (E_RNA) where: Base-Base interactions energy: -406.959 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.001 local terms energy: -149.785869 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.138 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -541.261307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.261307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.804370 (E_RNA) where: Base-Base interactions energy: -391.622 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.003 local terms energy: -150.179890 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -499.071850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.071850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.373677 (E_RNA) where: Base-Base interactions energy: -351.880 where: short stacking energy: -125.831 Base-Backbone interact. energy: -1.829 local terms energy: -147.664149 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -479.495803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.495803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.590150 (E_RNA) where: Base-Base interactions energy: -359.043 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.312 local terms energy: -128.234346 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -456.870511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.870511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.857388 (E_RNA) where: Base-Base interactions energy: -327.415 where: short stacking energy: -117.612 Base-Backbone interact. energy: 0.356 local terms energy: -131.797676 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -593.169843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.169843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.364157 (E_RNA) where: Base-Base interactions energy: -421.358 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.010 local terms energy: -171.996114 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -53.709 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -585.934937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.934937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.047849 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.006 local terms energy: -155.734807 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -586.293100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.293100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.564123 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.000 local terms energy: -160.975201 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -576.857755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.655061 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.000 local terms energy: -168.856619 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -50.416 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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -567.242648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.491015 (E_RNA) where: Base-Base interactions energy: -415.643 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.002 local terms energy: -151.846289 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.166 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -549.375723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.375723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.072654 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -148.953 Base-Backbone interact. energy: -0.003 local terms energy: -143.124088 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.061 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: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -549.311425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.311425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.777071 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.006 local terms energy: -142.445728 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -481.974230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.974230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.874135 (E_RNA) where: Base-Base interactions energy: -348.062 where: short stacking energy: -119.627 Base-Backbone interact. energy: -1.997 local terms energy: -135.815249 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -477.987407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.987407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.521784 (E_RNA) where: Base-Base interactions energy: -343.846 where: short stacking energy: -128.488 Base-Backbone interact. energy: 0.216 local terms energy: -136.892461 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -473.052946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.052946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.396339 (E_RNA) where: Base-Base interactions energy: -348.856 where: short stacking energy: -127.541 Base-Backbone interact. energy: 0.819 local terms energy: -127.359566 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -38.621 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: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -588.941029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.941029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.188403 (E_RNA) where: Base-Base interactions energy: -421.231 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.001 local terms energy: -167.956312 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -581.507722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.507722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.796731 (E_RNA) where: Base-Base interactions energy: -417.368 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.001 local terms energy: -164.428597 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -583.624324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.624324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.907439 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.001 local terms energy: -152.590810 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -572.235579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.235579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.781691 (E_RNA) where: Base-Base interactions energy: -412.176 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.239 local terms energy: -160.465571 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -555.227548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.227548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.779362 (E_RNA) where: Base-Base interactions energy: -413.779 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.043 local terms energy: -141.957114 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.431 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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -556.502101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.502101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724147 (E_RNA) where: Base-Base interactions energy: -401.673 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.335 local terms energy: -154.716534 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -560.337610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.337610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.470871 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.004 local terms energy: -149.061960 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -51.336 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: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -474.418883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.418883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.110890 (E_RNA) where: Base-Base interactions energy: -359.332 where: short stacking energy: -132.911 Base-Backbone interact. energy: -1.360 local terms energy: -122.439276 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -486.306818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.306818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.430070 (E_RNA) where: Base-Base interactions energy: -362.517 where: short stacking energy: -129.599 Base-Backbone interact. energy: -0.235 local terms energy: -124.677628 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -39.096 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -471.042801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.042801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.595666 (E_RNA) where: Base-Base interactions energy: -351.570 where: short stacking energy: -120.312 Base-Backbone interact. energy: 0.161 local terms energy: -126.187155 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -589.558217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.558217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168464 (E_RNA) where: Base-Base interactions energy: -428.240 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.001 local terms energy: -161.927758 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -53.418 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: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -586.239122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.239122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.651206 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.001 local terms energy: -159.026574 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.177 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -580.291255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.291255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.857111 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.001 local terms energy: -162.053184 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.199 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -572.598021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.598021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.722968 (E_RNA) where: Base-Base interactions energy: -415.194 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.002 local terms energy: -157.526242 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -50.856 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -564.912072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.912072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.074582 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.413 local terms energy: -155.372878 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -48.977 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: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -554.740181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.740181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.244808 (E_RNA) where: Base-Base interactions energy: -415.322 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.006 local terms energy: -139.916427 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -555.648227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.648227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.428695 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.041 local terms energy: -153.559590 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -471.470889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.470889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.757657 (E_RNA) where: Base-Base interactions energy: -340.103 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.120 local terms energy: -132.911301 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -487.347351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.347351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.587189 (E_RNA) where: Base-Base interactions energy: -361.534 where: short stacking energy: -126.563 Base-Backbone interact. energy: -1.015 local terms energy: -127.038651 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -441.924652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.924652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.461396 (E_RNA) where: Base-Base interactions energy: -316.944 where: short stacking energy: -106.393 Base-Backbone interact. energy: -1.079 local terms energy: -126.438138 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -596.689553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.844168 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.000 local terms energy: -163.651653 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -588.218207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.382981 (E_RNA) where: Base-Base interactions energy: -427.532 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.002 local terms energy: -160.849572 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -588.092138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.092138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.391104 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.013 local terms energy: -166.712055 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -568.081999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.081999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585027 (E_RNA) where: Base-Base interactions energy: -415.773 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.001 local terms energy: -152.810682 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -567.981715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.981715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.332022 (E_RNA) where: Base-Base interactions energy: -411.318 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.001 local terms energy: -157.725923 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -556.759610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.759610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.280635 (E_RNA) where: Base-Base interactions energy: -395.960 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.045 local terms energy: -161.275983 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -49.809 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: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -547.018475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.018475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.157719 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.128 local terms energy: -148.470022 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -48.646 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: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -504.340398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.340398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.110093 (E_RNA) where: Base-Base interactions energy: -374.506 where: short stacking energy: -140.149 Base-Backbone interact. energy: 1.456 local terms energy: -132.559394 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -446.991252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.991252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.078417 (E_RNA) where: Base-Base interactions energy: -339.615 where: short stacking energy: -117.112 Base-Backbone interact. energy: -1.456 local terms energy: -117.006947 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 11.087 (S_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: 214 Temperature: 1.350000 Total energy: -465.911390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.911390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.963222 (E_RNA) where: Base-Base interactions energy: -357.423 where: short stacking energy: -124.490 Base-Backbone interact. energy: 1.930 local terms energy: -113.470577 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -6.103 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -588.048715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.048715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144010 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.043 local terms energy: -164.562985 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -587.027004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.027004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054265 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.004 local terms energy: -167.061743 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -587.779116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.779116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.203016 (E_RNA) where: Base-Base interactions energy: -423.970 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.044 local terms energy: -164.188627 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -574.443436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.443436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694687 (E_RNA) where: Base-Base interactions energy: -408.898 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.001 local terms energy: -165.795399 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -51.146 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -567.589408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.589408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.900496 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.042 local terms energy: -153.120455 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -544.100878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.100878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.178235 (E_RNA) where: Base-Base interactions energy: -385.865 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.041 local terms energy: -159.272588 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -47.936 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: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -546.129025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.129025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.093696 (E_RNA) where: Base-Base interactions energy: -396.765 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.012 local terms energy: -150.316737 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -477.008923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.008923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.789674 (E_RNA) where: Base-Base interactions energy: -347.541 where: short stacking energy: -126.726 Base-Backbone interact. energy: 0.133 local terms energy: -131.381427 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -41.055 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -491.126442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.126442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.079058 (E_RNA) where: Base-Base interactions energy: -374.994 where: short stacking energy: -131.998 Base-Backbone interact. energy: -1.362 local terms energy: -115.722584 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -33.439 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: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -444.111206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.111206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.269467 (E_RNA) where: Base-Base interactions energy: -319.534 where: short stacking energy: -108.329 Base-Backbone interact. energy: 0.682 local terms energy: -128.417043 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -583.383400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.383400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.476006 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -157.142 Base-Backbone interact. energy: 0.983 local terms energy: -159.882151 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -582.457714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.457714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765722 (E_RNA) where: Base-Base interactions energy: -424.230 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.006 local terms energy: -158.529614 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -48.950 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -570.395721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.395721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619120 (E_RNA) where: Base-Base interactions energy: -419.176 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.002 local terms energy: -151.440956 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -585.780701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.780701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.236191 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.163 local terms energy: -165.258173 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -564.985130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.985130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156219 (E_RNA) where: Base-Base interactions energy: -409.859 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.555 local terms energy: -154.741591 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -563.820478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.820478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.440010 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.241 local terms energy: -156.004005 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.104 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -499.392325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.392325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.238005 (E_RNA) where: Base-Base interactions energy: -368.277 where: short stacking energy: -134.218 Base-Backbone interact. energy: 0.300 local terms energy: -134.260881 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -37.470 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: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -540.073839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.073839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.633073 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.006 local terms energy: -137.935685 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -477.387871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.387871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.832325 (E_RNA) where: Base-Base interactions energy: -334.150 where: short stacking energy: -124.882 Base-Backbone interact. energy: -0.014 local terms energy: -146.667940 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -39.005 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: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -492.507992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.507992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.268534 (E_RNA) where: Base-Base interactions energy: -360.272 where: short stacking energy: -131.452 Base-Backbone interact. energy: 1.753 local terms energy: -134.749400 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -591.516577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.516577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.663444 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.001 local terms energy: -169.267631 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -589.916435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.916435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.092829 (E_RNA) where: Base-Base interactions energy: -423.735 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.003 local terms energy: -166.354313 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -584.781686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.781686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.977421 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.002 local terms energy: -154.334525 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -560.648905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.648905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.458117 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -156.629 Base-Backbone interact. energy: 0.090 local terms energy: -148.647902 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -575.886446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.886446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349450 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.004 local terms energy: -159.087257 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -48.637 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: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -488.107112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.107112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.027644 (E_RNA) where: Base-Base interactions energy: -373.756 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.453 local terms energy: -117.818395 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -561.529087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.529087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.980405 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.001 local terms energy: -154.958121 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -535.203152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.203152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.907400 (E_RNA) where: Base-Base interactions energy: -387.821 where: short stacking energy: -149.747 Base-Backbone interact. energy: -0.004 local terms energy: -148.299483 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -459.939979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.939979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.194807 (E_RNA) where: Base-Base interactions energy: -330.342 where: short stacking energy: -120.903 Base-Backbone interact. energy: -0.097 local terms energy: -132.755514 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -39.513 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: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -461.287530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.287530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.743081 (E_RNA) where: Base-Base interactions energy: -348.334 where: short stacking energy: -118.289 Base-Backbone interact. energy: 5.634 local terms energy: -121.043263 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -600.128001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.128001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.400280 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.001 local terms energy: -170.912027 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -590.134391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.134391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276183 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.005 local terms energy: -161.226730 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.233 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: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -565.647580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.727612 (E_RNA) where: Base-Base interactions energy: -416.693 where: short stacking energy: -162.290 Base-Backbone interact. energy: 0.216 local terms energy: -149.249942 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -47.828 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: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -564.014800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.014800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.247687 (E_RNA) where: Base-Base interactions energy: -411.682 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.041 local terms energy: -152.524882 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -571.785440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.785440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.925526 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.001 local terms energy: -151.615584 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.991 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -504.922850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.922850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.916768 (E_RNA) where: Base-Base interactions energy: -369.019 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.438 local terms energy: -136.460571 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -550.699353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.699353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.002575 (E_RNA) where: Base-Base interactions energy: -401.131 where: short stacking energy: -150.859 Base-Backbone interact. energy: 0.169 local terms energy: -150.040905 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.138 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: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -538.554297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.554297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.867712 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.003 local terms energy: -138.965608 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -49.724 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -455.746444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.746444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.992285 (E_RNA) where: Base-Base interactions energy: -341.111 where: short stacking energy: -121.676 Base-Backbone interact. energy: 0.699 local terms energy: -120.579947 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. 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: -459.022476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.022476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.408782 (E_RNA) where: Base-Base interactions energy: -342.707 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.935 local terms energy: -119.766512 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -596.313878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.313878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.504445 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.001 local terms energy: -160.990834 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -51.482 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -574.569997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.569997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619559 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.001 local terms energy: -152.034663 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -49.042 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: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -569.404920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.404920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.948126 (E_RNA) where: Base-Base interactions energy: -417.601 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.001 local terms energy: -152.345681 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -577.771429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.771429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005564 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.003 local terms energy: -159.932039 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -52.380 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -568.966624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.966624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406080 (E_RNA) where: Base-Base interactions energy: -415.324 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.041 local terms energy: -154.040567 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.511 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: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -554.891939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.891939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014743 (E_RNA) where: Base-Base interactions energy: -398.251 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.048 local terms energy: -156.716427 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -48.845 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: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -469.719013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.719013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.947341 (E_RNA) where: Base-Base interactions energy: -353.735 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.131 local terms energy: -120.081263 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -37.840 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -560.616494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.616494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923448 (E_RNA) where: Base-Base interactions energy: -414.010 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.001 local terms energy: -147.569643 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.307 (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: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -468.616994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.616994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.421344 (E_RNA) where: Base-Base interactions energy: -350.631 where: short stacking energy: -126.325 Base-Backbone interact. energy: -0.708 local terms energy: -121.082630 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -482.228645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.228645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.439507 (E_RNA) where: Base-Base interactions energy: -355.296 where: short stacking energy: -120.457 Base-Backbone interact. energy: -1.554 local terms energy: -127.588939 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -37.075 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: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -590.142344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434681 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.003 local terms energy: -161.965778 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -50.453 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -574.032524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.032524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.103794 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.004 local terms energy: -146.945711 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.885 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: 220 Temperature: 1.000000 Total energy: -571.365960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.365960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641149 (E_RNA) where: Base-Base interactions energy: -412.119 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.001 local terms energy: -159.521343 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -46.544 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: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -566.543548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.543548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.925562 (E_RNA) where: Base-Base interactions energy: -412.341 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.014 local terms energy: -154.570133 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.386 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -564.128195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.128195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.465629 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -153.069 Base-Backbone interact. energy: 0.090 local terms energy: -152.040317 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -559.027116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.027116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.383365 (E_RNA) where: Base-Base interactions energy: -411.767 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.123 local terms energy: -147.493569 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -544.673524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.673524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.215706 (E_RNA) where: Base-Base interactions energy: -396.466 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.035 local terms energy: -148.714690 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -468.729324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.729324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.228549 (E_RNA) where: Base-Base interactions energy: -344.151 where: short stacking energy: -126.150 Base-Backbone interact. energy: -0.849 local terms energy: -126.228539 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -488.998616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.998616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.970470 (E_RNA) where: Base-Base interactions energy: -363.160 where: short stacking energy: -123.842 Base-Backbone interact. energy: -1.120 local terms energy: -127.689653 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -455.075689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.075689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.122534 (E_RNA) where: Base-Base interactions energy: -332.050 where: short stacking energy: -129.713 Base-Backbone interact. energy: 0.296 local terms energy: -126.368303 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -589.586560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.973093 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.001 local terms energy: -158.200669 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -583.086663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.086663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.253495 (E_RNA) where: Base-Base interactions energy: -419.279 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.002 local terms energy: -163.972039 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -568.543969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.543969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.721625 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.005 local terms energy: -153.252177 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.292 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: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -568.621886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.621886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.094496 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.124 local terms energy: -157.743899 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -46.967 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -568.719067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.719067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273958 (E_RNA) where: Base-Base interactions energy: -413.881 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.631 local terms energy: -154.762240 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -558.396212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.396212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.243952 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.047 local terms energy: -146.060408 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -47.789 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -550.738691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.738691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.365237 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.124 local terms energy: -149.973250 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -506.832702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.832702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.397934 (E_RNA) where: Base-Base interactions energy: -388.822 where: short stacking energy: -140.955 Base-Backbone interact. energy: -1.014 local terms energy: -117.561733 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -37.196 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: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -461.936741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.936741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.428902 (E_RNA) where: Base-Base interactions energy: -348.473 where: short stacking energy: -127.773 Base-Backbone interact. energy: 0.541 local terms energy: -120.496415 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 6.492 (S_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: 221 Temperature: 1.350000 Total energy: -447.438776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.438776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.594425 (E_RNA) where: Base-Base interactions energy: -330.174 where: short stacking energy: -129.005 Base-Backbone interact. energy: -1.926 local terms energy: -123.494383 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -590.208367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.208367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751597 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.004 local terms energy: -170.194707 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -592.564294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.564294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.655657 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.201 local terms energy: -172.886474 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -580.330125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.330125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.330125 (E_RNA) where: Base-Base interactions energy: -424.248 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.001 local terms energy: -156.082011 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -560.189392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.189392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324831 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.222 local terms energy: -154.324188 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -562.758001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.758001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.369107 (E_RNA) where: Base-Base interactions energy: -409.117 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.001 local terms energy: -154.251013 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -557.010138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.010138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183353 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.239 local terms energy: -140.771013 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -47.756 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: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -547.190510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.190510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.772843 (E_RNA) where: Base-Base interactions energy: -399.465 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.003 local terms energy: -148.304541 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -493.329400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.329400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.154101 (E_RNA) where: Base-Base interactions energy: -361.792 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.765 local terms energy: -132.597237 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -471.228008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.228008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.506804 (E_RNA) where: Base-Base interactions energy: -352.312 where: short stacking energy: -123.643 Base-Backbone interact. energy: 2.042 local terms energy: -123.237196 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -35.212 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: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -447.918601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.918601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.234580 (E_RNA) where: Base-Base interactions energy: -335.622 where: short stacking energy: -124.948 Base-Backbone interact. energy: 3.306 local terms energy: -121.918200 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -597.555807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.555807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267645 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.300 local terms energy: -173.877711 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -52.655 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: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -586.355727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.355727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.622562 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.000 local terms energy: -163.662274 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -585.701117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.701117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338337 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.001 local terms energy: -168.368431 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -575.360858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.360858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.507091 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.000 local terms energy: -152.194228 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -569.374045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.374045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.658263 (E_RNA) where: Base-Base interactions energy: -409.380 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.001 local terms energy: -160.277543 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -562.821175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.821175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.801729 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.002 local terms energy: -150.401165 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -557.024357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.024357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.418022 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.004 local terms energy: -147.305134 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -515.877930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.877930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.154499 (E_RNA) where: Base-Base interactions energy: -375.379 where: short stacking energy: -140.592 Base-Backbone interact. energy: 3.865 local terms energy: -144.640532 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -41.786 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -469.944247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.944247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.745223 (E_RNA) where: Base-Base interactions energy: -349.591 where: short stacking energy: -123.691 Base-Backbone interact. energy: 0.087 local terms energy: -127.241576 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -446.071503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.071503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.249613 (E_RNA) where: Base-Base interactions energy: -334.558 where: short stacking energy: -121.214 Base-Backbone interact. energy: 2.150 local terms energy: -117.841161 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -603.145993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.145993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.310238 (E_RNA) where: Base-Base interactions energy: -427.910 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.011 local terms energy: -175.389822 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -591.743923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.163599 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.212 local terms energy: -173.177224 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.573 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: 224 Temperature: 1.000000 Total energy: -582.354512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963316 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.003 local terms energy: -162.062957 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -567.926102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.926102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.502158 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.001 local terms energy: -163.115788 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -569.085861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.085861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.334260 (E_RNA) where: Base-Base interactions energy: -414.870 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.001 local terms energy: -155.007485 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -557.569510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.569510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129905 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.022 local terms energy: -152.336984 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -48.568 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: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -554.723681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.723681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.041899 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.001 local terms energy: -139.835617 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -47.193 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: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -519.894164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.894164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.894456 (E_RNA) where: Base-Base interactions energy: -378.898 where: short stacking energy: -132.407 Base-Backbone interact. energy: -0.507 local terms energy: -141.489706 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -490.874577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.874577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.482093 (E_RNA) where: Base-Base interactions energy: -351.757 where: short stacking energy: -121.946 Base-Backbone interact. energy: 0.004 local terms energy: -144.729193 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -405.915612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.915612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.323614 (E_RNA) where: Base-Base interactions energy: -314.678 where: short stacking energy: -104.536 Base-Backbone interact. energy: 2.427 local terms energy: -98.072674 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -593.404800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.404800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.721547 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.008 local terms energy: -173.445353 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -583.205009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.499375 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.002 local terms energy: -160.048456 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -584.331424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.331424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.528921 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.123 local terms energy: -161.440925 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -50.831 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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -574.232559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.232559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.772517 (E_RNA) where: Base-Base interactions energy: -413.543 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.002 local terms energy: -161.234347 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -563.332070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234880 (E_RNA) where: Base-Base interactions energy: -409.723 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.037 local terms energy: -154.474753 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -556.048070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.048070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.477781 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.256 local terms energy: -149.831578 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.734 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: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -555.037090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.037090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.676934 (E_RNA) where: Base-Base interactions energy: -405.077 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.002 local terms energy: -150.598479 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -47.436 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: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -518.636117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.636117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.276115 (E_RNA) where: Base-Base interactions energy: -378.947 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.406 local terms energy: -139.923182 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -454.745766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.745766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.791602 (E_RNA) where: Base-Base interactions energy: -339.056 where: short stacking energy: -122.791 Base-Backbone interact. energy: 1.013 local terms energy: -123.748444 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -419.520229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.520229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.143533 (E_RNA) where: Base-Base interactions energy: -317.064 where: short stacking energy: -108.359 Base-Backbone interact. energy: 0.283 local terms energy: -108.362258 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -593.559475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.559475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.734786 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -168.156 Base-Backbone interact. energy: 0.244 local terms energy: -161.291355 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.667 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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -585.321976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.321976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854059 (E_RNA) where: Base-Base interactions energy: -419.012 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.002 local terms energy: -166.840030 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -51.268 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: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -578.103138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.103138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.762991 (E_RNA) where: Base-Base interactions energy: -421.362 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.005 local terms energy: -157.395320 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -51.371 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: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -570.600393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.600393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963246 (E_RNA) where: Base-Base interactions energy: -414.705 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.123 local terms energy: -156.134963 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -558.322558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.322558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.559146 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.008 local terms energy: -151.830406 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -562.330578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.330578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.942148 (E_RNA) where: Base-Base interactions energy: -412.622 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.008 local terms energy: -150.312231 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -48.386 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: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -555.522769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.522769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.697858 (E_RNA) where: Base-Base interactions energy: -407.757 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.001 local terms energy: -147.939124 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -51.615 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: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -491.935057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.935057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.407214 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -127.760 Base-Backbone interact. energy: -0.141 local terms energy: -131.732790 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -38.898 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: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -445.934670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.934670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.328484 (E_RNA) where: Base-Base interactions energy: -331.953 where: short stacking energy: -114.549 Base-Backbone interact. energy: 4.129 local terms energy: -120.504577 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -418.655661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.655661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.981807 (E_RNA) where: Base-Base interactions energy: -318.808 where: short stacking energy: -113.339 Base-Backbone interact. energy: -0.091 local terms energy: -107.082898 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -589.511529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.511529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838107 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.009 local terms energy: -167.478900 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.481 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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -590.576367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.576367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.629869 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.002 local terms energy: -161.737720 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -571.190968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.190968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685360 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.065 local terms energy: -161.321847 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -50.226 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -571.030237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.030237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.096529 (E_RNA) where: Base-Base interactions energy: -412.349 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.005 local terms energy: -158.742612 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -51.108 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -556.518385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.518385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.680304 (E_RNA) where: Base-Base interactions energy: -408.099 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.002 local terms energy: -148.578698 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -44.635 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: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -557.959106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.959106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.325389 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.012 local terms energy: -148.275953 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -48.874 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -555.378540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.378540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.737083 (E_RNA) where: Base-Base interactions energy: -400.934 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.007 local terms energy: -154.795453 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -50.247 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: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -445.801616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.801616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.596579 (E_RNA) where: Base-Base interactions energy: -330.939 where: short stacking energy: -116.884 Base-Backbone interact. energy: 1.076 local terms energy: -117.734297 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -466.876296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.876296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.668639 (E_RNA) where: Base-Base interactions energy: -344.748 where: short stacking energy: -126.645 Base-Backbone interact. energy: -0.819 local terms energy: -125.101612 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -405.577004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.577004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.076037 (E_RNA) where: Base-Base interactions energy: -290.945 where: short stacking energy: -104.583 Base-Backbone interact. energy: 0.002 local terms energy: -122.283925 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -595.124323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.124323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433775 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.015 local terms energy: -162.716788 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -51.564 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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -584.437186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.437186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879659 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.001 local terms energy: -162.401099 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -579.909917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165158 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.002 local terms energy: -171.857074 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -572.735948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.735948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.974740 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.002 local terms energy: -158.655453 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -50.123 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -564.440068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.440068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.014128 (E_RNA) where: Base-Base interactions energy: -419.207 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.002 local terms energy: -145.805560 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -550.622108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.622108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.576981 (E_RNA) where: Base-Base interactions energy: -411.005 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.002 local terms energy: -140.570712 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -47.325 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -556.471890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.471890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038525 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.002 local terms energy: -153.141818 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -450.815816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.815816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.496901 (E_RNA) where: Base-Base interactions energy: -334.400 where: short stacking energy: -131.808 Base-Backbone interact. energy: -2.402 local terms energy: -118.695050 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -33.018 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: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -461.561241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.561241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.169984 (E_RNA) where: Base-Base interactions energy: -348.528 where: short stacking energy: -119.017 Base-Backbone interact. energy: -0.396 local terms energy: -115.461753 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -398.403810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.403810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.669690 (E_RNA) where: Base-Base interactions energy: -291.121 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.009 local terms energy: -118.539696 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 11.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -596.655874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.655874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.728437 (E_RNA) where: Base-Base interactions energy: -434.449 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.011 local terms energy: -162.268565 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.776 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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -580.281182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.281182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.817281 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.011 local terms energy: -156.562695 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -570.373552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.373552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.904095 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.002 local terms energy: -153.742083 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -47.939 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -576.386809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.386809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.615227 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.042 local terms energy: -151.580599 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.335 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -565.973200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.973200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136613 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.043 local terms energy: -153.573440 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -556.260903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.260903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.504215 (E_RNA) where: Base-Base interactions energy: -404.345 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.064 local terms energy: -152.095190 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -563.114007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.114007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.565749 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.042 local terms energy: -153.776046 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.290 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -485.387712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.387712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.620705 (E_RNA) where: Base-Base interactions energy: -354.005 where: short stacking energy: -130.914 Base-Backbone interact. energy: -0.793 local terms energy: -132.822678 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -37.331 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: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -453.234351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.234351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.009998 (E_RNA) where: Base-Base interactions energy: -330.646 where: short stacking energy: -115.088 Base-Backbone interact. energy: -0.038 local terms energy: -124.325587 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -421.291558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.291558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.555520 (E_RNA) where: Base-Base interactions energy: -313.627 where: short stacking energy: -103.402 Base-Backbone interact. energy: -0.139 local terms energy: -111.789399 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -590.033642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.232826 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.002 local terms energy: -166.524310 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -589.853164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.376471 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.027 local terms energy: -166.174692 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -569.230959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.230959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.506407 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.158 local terms energy: -143.300847 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -48.327 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -576.217687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.217687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462558 (E_RNA) where: Base-Base interactions energy: -422.372 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.003 local terms energy: -154.087403 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -559.237078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.237078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.459196 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.001 local terms energy: -147.588932 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -48.974 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: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -558.458779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.682877 (E_RNA) where: Base-Base interactions energy: -403.428 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.041 local terms energy: -155.213268 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -563.099278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.099278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.247458 (E_RNA) where: Base-Base interactions energy: -421.848 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.001 local terms energy: -141.398414 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -50.443 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: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -491.741943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.741943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.348035 (E_RNA) where: Base-Base interactions energy: -367.723 where: short stacking energy: -126.938 Base-Backbone interact. energy: 0.884 local terms energy: -126.508350 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -34.678 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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -460.983769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.983769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.314380 (E_RNA) where: Base-Base interactions energy: -353.218 where: short stacking energy: -123.540 Base-Backbone interact. energy: 0.345 local terms energy: -110.440693 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -408.958279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.958279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.767146 (E_RNA) where: Base-Base interactions energy: -310.103 where: short stacking energy: -99.753 Base-Backbone interact. energy: -0.305 local terms energy: -101.359352 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -25.943 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: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -584.734136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.734136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.924840 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.001 local terms energy: -155.639903 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -50.640 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: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -592.499201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.499201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.776318 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.001 local terms energy: -164.896348 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -577.183696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.183696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.451112 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.001 local terms energy: -154.446444 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -47.252 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: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -579.932361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.932361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.028932 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.018 local terms energy: -165.800617 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.880 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: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -569.941961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.941961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.177831 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.001 local terms energy: -157.163069 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -558.345651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.345651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.589184 (E_RNA) where: Base-Base interactions energy: -406.458 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.004 local terms energy: -152.790086 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -548.267081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.267081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.792734 (E_RNA) where: Base-Base interactions energy: -396.482 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.004 local terms energy: -152.306408 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -506.656211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.656211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.342316 (E_RNA) where: Base-Base interactions energy: -388.300 where: short stacking energy: -135.176 Base-Backbone interact. energy: 3.275 local terms energy: -122.317760 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -444.402000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.402000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.355937 (E_RNA) where: Base-Base interactions energy: -340.365 where: short stacking energy: -114.718 Base-Backbone interact. energy: 0.754 local terms energy: -106.744587 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -11.183 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 1.954 (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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -428.189198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.189198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.297499 (E_RNA) where: Base-Base interactions energy: -328.812 where: short stacking energy: -105.711 Base-Backbone interact. energy: 0.481 local terms energy: -103.967078 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -28.168 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -589.863269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.863269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158471 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.004 local terms energy: -161.462674 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.736 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -588.402464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.402464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.263972 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.006 local terms energy: -167.119985 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -581.256307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.256307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.642761 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.003 local terms energy: -163.017172 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -562.808789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.892384 (E_RNA) where: Base-Base interactions energy: -405.632 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.001 local terms energy: -157.259372 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -552.669647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.669647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.066305 (E_RNA) where: Base-Base interactions energy: -406.579 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.001 local terms energy: -147.088873 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -551.389796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.389796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.793014 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.579 local terms energy: -145.444735 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -502.747129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.747129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.513395 (E_RNA) where: Base-Base interactions energy: -381.890 where: short stacking energy: -140.845 Base-Backbone interact. energy: 2.523 local terms energy: -126.472349 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -546.578290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.578290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.940363 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.002 local terms energy: -133.439651 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -46.946 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -457.951988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.951988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.831907 (E_RNA) where: Base-Base interactions energy: -337.562 where: short stacking energy: -118.787 Base-Backbone interact. energy: -0.199 local terms energy: -126.071112 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -31.848 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: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -408.634505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.634505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.946494 (E_RNA) where: Base-Base interactions energy: -299.729 where: short stacking energy: -106.852 Base-Backbone interact. energy: -1.025 local terms energy: -112.193061 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -594.631620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.865478 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.007 local terms energy: -166.680016 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -586.402509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.402509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.865797 (E_RNA) where: Base-Base interactions energy: -418.905 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.158 local terms energy: -167.802756 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -590.282381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.515167 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.002 local terms energy: -159.912763 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -561.916643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.916643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.061871 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.003 local terms energy: -142.596773 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -566.515940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.515940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.906106 (E_RNA) where: Base-Base interactions energy: -418.279 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.014 local terms energy: -148.613681 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -554.594825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.594825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.242713 (E_RNA) where: Base-Base interactions energy: -410.794 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.396 local terms energy: -144.052458 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -515.758014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.758014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.626604 (E_RNA) where: Base-Base interactions energy: -385.860 where: short stacking energy: -141.784 Base-Backbone interact. energy: -2.174 local terms energy: -128.614203 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -534.024004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.024004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.282586 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.002 local terms energy: -130.695893 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -433.312927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.312927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.692991 (E_RNA) where: Base-Base interactions energy: -318.602 where: short stacking energy: -113.088 Base-Backbone interact. energy: -0.177 local terms energy: -116.913741 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -368.087797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.087797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.581940 (E_RNA) where: Base-Base interactions energy: -289.796 where: short stacking energy: -108.045 Base-Backbone interact. energy: -0.548 local terms energy: -86.238041 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -584.696479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808041 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.157 local terms energy: -169.117444 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -49.430 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -595.260627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.260627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.310154 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.004 local terms energy: -167.293985 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -51.604 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: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -577.622751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.982925 (E_RNA) where: Base-Base interactions energy: -429.961 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.001 local terms energy: -148.020679 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -572.313660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.410843 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.000 local terms energy: -148.276827 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -49.597 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -560.411538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.411538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.502475 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.002 local terms energy: -147.450100 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -48.056 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: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -550.343255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.343255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.717240 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -158.010 Base-Backbone interact. energy: 0.318 local terms energy: -142.840127 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -544.460792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.460792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.578564 (E_RNA) where: Base-Base interactions energy: -414.962 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.002 local terms energy: -129.614385 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -48.668 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: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -503.312287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.312287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.317134 (E_RNA) where: Base-Base interactions energy: -383.068 where: short stacking energy: -136.757 Base-Backbone interact. energy: 1.627 local terms energy: -122.876254 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -382.482547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.482547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.528292 (E_RNA) where: Base-Base interactions energy: -272.448 where: short stacking energy: -99.876 Base-Backbone interact. energy: -0.200 local terms energy: -120.880143 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 11.046 (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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -433.629045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.629045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.751437 (E_RNA) where: Base-Base interactions energy: -333.426 where: short stacking energy: -121.958 Base-Backbone interact. energy: -0.138 local terms energy: -108.187724 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -587.419031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.419031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.913406 (E_RNA) where: Base-Base interactions energy: -432.750 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.003 local terms energy: -155.160297 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -46.557 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: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -584.847751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.847751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.225831 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.280 local terms energy: -158.532499 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -590.692193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.692193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.969914 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.238 local terms energy: -172.105706 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -52.454 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: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -561.185502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.381067 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.003 local terms energy: -147.321535 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -48.488 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: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -566.567123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.567123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.861394 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.005 local terms energy: -151.291987 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -557.621108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.621108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.145746 (E_RNA) where: Base-Base interactions energy: -408.098 where: short stacking energy: -151.329 Base-Backbone interact. energy: 0.221 local terms energy: -150.269217 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -554.587307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423028 (E_RNA) where: Base-Base interactions energy: -407.800 where: short stacking energy: -151.433 Base-Backbone interact. energy: 0.273 local terms energy: -147.896040 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -505.921020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.921020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.779351 (E_RNA) where: Base-Base interactions energy: -381.645 where: short stacking energy: -138.986 Base-Backbone interact. energy: -1.486 local terms energy: -123.648665 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -388.671129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.671129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.305636 (E_RNA) where: Base-Base interactions energy: -303.032 where: short stacking energy: -93.880 Base-Backbone interact. energy: -0.026 local terms energy: -96.248420 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 10.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -423.692011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.692011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.419061 (E_RNA) where: Base-Base interactions energy: -326.488 where: short stacking energy: -123.484 Base-Backbone interact. energy: -0.596 local terms energy: -104.335315 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -591.367352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.367352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.780986 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.241 local terms energy: -161.797366 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.414 (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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -582.832935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.156728 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.003 local terms energy: -161.007385 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -570.694751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.694751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.878767 (E_RNA) where: Base-Base interactions energy: -413.549 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.005 local terms energy: -157.324947 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -572.916374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.916374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421545 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.241 local terms energy: -153.699194 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -50.131 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: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -571.781064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.307764 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.001 local terms energy: -148.515691 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -559.851693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.851693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.878383 (E_RNA) where: Base-Base interactions energy: -406.482 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.002 local terms energy: -154.394323 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -560.911339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.191701 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.577 local terms energy: -156.537628 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -49.357 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: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -522.026930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.026930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.418146 (E_RNA) where: Base-Base interactions energy: -378.645 where: short stacking energy: -134.705 Base-Backbone interact. energy: 0.225 local terms energy: -143.998287 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -431.434759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.434759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.374819 (E_RNA) where: Base-Base interactions energy: -319.067 where: short stacking energy: -112.186 Base-Backbone interact. energy: -0.667 local terms energy: -124.640979 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 12.940 (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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -374.180189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.180189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.098996 (E_RNA) where: Base-Base interactions energy: -274.067 where: short stacking energy: -94.496 Base-Backbone interact. energy: -0.033 local terms energy: -106.998747 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 6.919 (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: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -590.003202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.318799 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.001 local terms energy: -163.996895 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -578.100890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.652355 (E_RNA) where: Base-Base interactions energy: -429.549 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.001 local terms energy: -149.102027 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.887 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: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -569.751016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.751016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.021713 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.021 local terms energy: -147.421851 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -568.463778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.463778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.665501 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.001 local terms energy: -153.265511 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -49.963 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: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -574.713860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.713860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.918047 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.054 local terms energy: -162.412702 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.282 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: 237 Temperature: 1.150000 Total energy: -551.966371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.966371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.010664 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.253 local terms energy: -141.973956 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.709 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -547.515580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.515580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.945026 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -150.800 Base-Backbone interact. energy: -0.001 local terms energy: -149.984264 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -51.171 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: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -516.268851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.268851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.947131 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -136.563 Base-Backbone interact. energy: 1.012 local terms energy: -134.059275 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -37.342 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -435.615918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.615918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.666722 (E_RNA) where: Base-Base interactions energy: -321.279 where: short stacking energy: -114.069 Base-Backbone interact. energy: -0.113 local terms energy: -120.274132 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -462.372234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.372234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.857184 (E_RNA) where: Base-Base interactions energy: -348.098 where: short stacking energy: -119.068 Base-Backbone interact. energy: -0.390 local terms energy: -115.850262 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -591.005806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.005806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.232975 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.001 local terms energy: -163.072556 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -52.050 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -591.060178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.060178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.543568 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.211 local terms energy: -167.700757 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -580.230185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.230185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452236 (E_RNA) where: Base-Base interactions energy: -425.521 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.001 local terms energy: -154.931071 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -562.242189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.242189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.340217 (E_RNA) where: Base-Base interactions energy: -412.310 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.001 local terms energy: -150.029513 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -48.474 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -576.664552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.664552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.972066 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.000 local terms energy: -165.324531 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -564.127006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.127006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524152 (E_RNA) where: Base-Base interactions energy: -419.091 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.003 local terms energy: -145.430003 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -47.725 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: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -539.704956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.704956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.923799 (E_RNA) where: Base-Base interactions energy: -387.164 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.002 local terms energy: -152.757684 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -48.096 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: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -518.078632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.078632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.635401 (E_RNA) where: Base-Base interactions energy: -378.715 where: short stacking energy: -141.217 Base-Backbone interact. energy: 1.862 local terms energy: -141.782628 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -40.803 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: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -465.245807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.245807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.900637 (E_RNA) where: Base-Base interactions energy: -332.334 where: short stacking energy: -119.636 Base-Backbone interact. energy: 0.867 local terms energy: -139.434267 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 5.655 (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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -434.885534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.885534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.252713 (E_RNA) where: Base-Base interactions energy: -317.341 where: short stacking energy: -114.293 Base-Backbone interact. energy: 1.655 local terms energy: -122.566186 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -587.018592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.018592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506251 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.001 local terms energy: -156.980423 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -49.811 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -586.484624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.484624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.637972 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.000 local terms energy: -161.927795 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -579.137403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.498709 (E_RNA) where: Base-Base interactions energy: -417.733 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.002 local terms energy: -163.808904 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -577.618270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.618270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.900736 (E_RNA) where: Base-Base interactions energy: -426.106 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.002 local terms energy: -152.391024 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -555.650325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.650325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.052667 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.015 local terms energy: -146.753142 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -559.006208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.006208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.290098 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.001 local terms energy: -145.144422 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -47.205 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: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -555.445219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.445219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.864727 (E_RNA) where: Base-Base interactions energy: -404.466 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.004 local terms energy: -151.395021 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -469.490312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.490312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.541619 (E_RNA) where: Base-Base interactions energy: -338.891 where: short stacking energy: -126.106 Base-Backbone interact. energy: 0.113 local terms energy: -135.763252 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -507.874572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.874572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.004882 (E_RNA) where: Base-Base interactions energy: -382.740 where: short stacking energy: -138.751 Base-Backbone interact. energy: -0.978 local terms energy: -126.286949 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -38.207 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: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -444.533628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.533628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.832248 (E_RNA) where: Base-Base interactions energy: -340.384 where: short stacking energy: -122.971 Base-Backbone interact. energy: -1.009 local terms energy: -106.439819 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -595.150580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.150580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.428822 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.042 local terms energy: -165.773861 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -588.754407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.754407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.071548 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.000 local terms energy: -156.690699 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -51.161 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: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -575.370098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.370098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517910 (E_RNA) where: Base-Base interactions energy: -424.842 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.000 local terms energy: -150.675518 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -50.012 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: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -575.428655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.428655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647856 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.001 local terms energy: -158.039987 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -567.484020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.484020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.908334 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.002 local terms energy: -158.245500 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -49.948 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: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -549.369388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.369388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.833256 (E_RNA) where: Base-Base interactions energy: -404.921 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.002 local terms energy: -144.909932 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -560.794540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.794540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.962034 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.001 local terms energy: -146.757679 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -470.852167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.852167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.204797 (E_RNA) where: Base-Base interactions energy: -337.281 where: short stacking energy: -121.016 Base-Backbone interact. energy: -0.300 local terms energy: -135.623806 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -500.891041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.891041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.848808 (E_RNA) where: Base-Base interactions energy: -364.851 where: short stacking energy: -129.084 Base-Backbone interact. energy: -0.422 local terms energy: -137.840249 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -437.877404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.877404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.547168 (E_RNA) where: Base-Base interactions energy: -328.076 where: short stacking energy: -116.812 Base-Backbone interact. energy: 0.150 local terms energy: -118.620579 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 8.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -591.546436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.836679 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.001 local terms energy: -165.595549 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.231 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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -582.203775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.203775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.581715 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.001 local terms energy: -162.169326 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -583.022594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.022594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545334 (E_RNA) where: Base-Base interactions energy: -420.857 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.001 local terms energy: -162.686988 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -571.309556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.309556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505662 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.000 local terms energy: -153.056943 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -49.654 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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -560.616044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.616044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.851910 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.013 local terms energy: -145.847356 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -561.485997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.485997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.188646 (E_RNA) where: Base-Base interactions energy: -405.019 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.004 local terms energy: -157.165227 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -560.703153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.703153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.028177 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.002 local terms energy: -140.600130 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -48.192 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: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -493.199430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.199430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.904032 (E_RNA) where: Base-Base interactions energy: -368.086 where: short stacking energy: -133.112 Base-Backbone interact. energy: -0.248 local terms energy: -125.569884 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -37.813 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: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -467.506276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.506276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.388743 (E_RNA) where: Base-Base interactions energy: -343.048 where: short stacking energy: -121.218 Base-Backbone interact. energy: 2.490 local terms energy: -130.830912 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -426.887122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.887122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.020932 (E_RNA) where: Base-Base interactions energy: -304.938 where: short stacking energy: -115.208 Base-Backbone interact. energy: -2.179 local terms energy: -130.903900 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 11.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -593.901162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.949604 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.001 local terms energy: -163.126686 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -584.785234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.785234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.064893 (E_RNA) where: Base-Base interactions energy: -425.731 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.000 local terms energy: -159.872591 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -583.333154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.333154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.619780 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.001 local terms energy: -166.107760 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.528 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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -576.640793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.640793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909988 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.002 local terms energy: -153.681804 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.031 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -554.710943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.710943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.040985 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.002 local terms energy: -148.906535 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -49.913 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: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -551.745323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.745323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.946737 (E_RNA) where: Base-Base interactions energy: -411.536 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.289 local terms energy: -140.121558 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -547.250814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.250814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.761614 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.035 local terms energy: -154.685182 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -480.988439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.988439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.505422 (E_RNA) where: Base-Base interactions energy: -365.117 where: short stacking energy: -130.755 Base-Backbone interact. energy: -1.012 local terms energy: -120.376958 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -464.825344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.825344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.062166 (E_RNA) where: Base-Base interactions energy: -351.515 where: short stacking energy: -130.589 Base-Backbone interact. energy: -0.226 local terms energy: -121.321689 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 8.237 (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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -408.650573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.650573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.395206 (E_RNA) where: Base-Base interactions energy: -313.870 where: short stacking energy: -108.718 Base-Backbone interact. energy: 0.562 local terms energy: -105.087183 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -593.888189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.888189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.995014 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.002 local terms energy: -158.342153 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -51.914 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: 243 Temperature: 0.950000 Total energy: -588.395236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.395236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.689106 (E_RNA) where: Base-Base interactions energy: -418.232 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.001 local terms energy: -170.456846 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -580.411642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.723129 (E_RNA) where: Base-Base interactions energy: -426.818 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.003 local terms energy: -153.902797 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -52.225 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: 243 Temperature: 1.050000 Total energy: -559.936874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.936874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.035302 (E_RNA) where: Base-Base interactions energy: -406.441 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.009 local terms energy: -153.585162 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -50.220 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -562.138331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.138331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.931974 (E_RNA) where: Base-Base interactions energy: -401.536 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.006 local terms energy: -161.390236 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -568.290463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.290463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.630566 (E_RNA) where: Base-Base interactions energy: -411.279 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.001 local terms energy: -157.350231 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -556.589997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.589997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.230871 (E_RNA) where: Base-Base interactions energy: -407.621 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.016 local terms energy: -149.594556 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -44.388 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: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -499.036143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.036143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.368331 (E_RNA) where: Base-Base interactions energy: -374.638 where: short stacking energy: -144.769 Base-Backbone interact. energy: -0.212 local terms energy: -126.517894 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -469.631399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.631399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.194889 (E_RNA) where: Base-Base interactions energy: -355.346 where: short stacking energy: -123.625 Base-Backbone interact. energy: 2.868 local terms energy: -124.716507 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -407.049838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.049838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.230763 (E_RNA) where: Base-Base interactions energy: -298.394 where: short stacking energy: -115.436 Base-Backbone interact. energy: 1.790 local terms energy: -117.627137 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -595.341720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.587779 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.001 local terms energy: -168.369435 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -590.343850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.343850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.362362 (E_RNA) where: Base-Base interactions energy: -425.458 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.003 local terms energy: -164.901956 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -582.473770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.473770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.702696 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.001 local terms energy: -162.969103 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -573.495967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.495967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938932 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.001 local terms energy: -152.420004 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -50.777 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -563.707970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.707970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.487092 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.003 local terms energy: -151.091638 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -555.979743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.979743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304917 (E_RNA) where: Base-Base interactions energy: -404.194 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.003 local terms energy: -152.108486 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -553.535934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.535934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.859614 (E_RNA) where: Base-Base interactions energy: -404.634 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.218 local terms energy: -149.007401 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -50.034 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -499.305597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.305597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.718966 (E_RNA) where: Base-Base interactions energy: -358.226 where: short stacking energy: -134.074 Base-Backbone interact. energy: 2.679 local terms energy: -145.172616 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -420.900056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.900056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.825369 (E_RNA) where: Base-Base interactions energy: -325.207 where: short stacking energy: -114.574 Base-Backbone interact. energy: 1.275 local terms energy: -102.892919 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -435.189609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.189609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.010329 (E_RNA) where: Base-Base interactions energy: -336.828 where: short stacking energy: -126.714 Base-Backbone interact. energy: -0.120 local terms energy: -110.062158 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 11.821 (S_DIST_RNA) chem. 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: -591.124044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.124044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.514377 (E_RNA) where: Base-Base interactions energy: -426.982 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.244 local terms energy: -164.405445 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -581.976325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.124806 (E_RNA) where: Base-Base interactions energy: -425.503 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.003 local terms energy: -156.618329 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -46.663 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: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -574.309236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.309236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.518132 (E_RNA) where: Base-Base interactions energy: -409.272 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.027 local terms energy: -165.219664 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.753 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: 245 Temperature: 1.050000 Total energy: -576.628456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.628456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.112117 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.001 local terms energy: -163.382618 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.310 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: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -562.704741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.926839 (E_RNA) where: Base-Base interactions energy: -411.581 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.008 local terms energy: -151.664733 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -558.481462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.481462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.914660 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.239 local terms energy: -147.668354 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -550.651238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.651238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135528 (E_RNA) where: Base-Base interactions energy: -391.919 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.046 local terms energy: -159.169634 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -46.636 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: 245 Temperature: 1.250000 Total energy: -509.271243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.271243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.326411 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -132.794 Base-Backbone interact. energy: 0.781 local terms energy: -140.220917 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -435.454248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.454248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.573208 (E_RNA) where: Base-Base interactions energy: -317.568 where: short stacking energy: -115.348 Base-Backbone interact. energy: 1.405 local terms energy: -123.410485 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 4.119 (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: 245 Temperature: 1.350000 Total energy: -437.983626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.983626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.509477 (E_RNA) where: Base-Base interactions energy: -319.900 where: short stacking energy: -117.382 Base-Backbone interact. energy: -1.467 local terms energy: -130.142294 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 13.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -587.899612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.899612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.296392 (E_RNA) where: Base-Base interactions energy: -427.584 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.003 local terms energy: -160.709242 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -53.012 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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -583.245112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.245112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.372343 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -163.163 Base-Backbone interact. energy: 1.502 local terms energy: -158.070985 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -575.139646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.139646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502519 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.002 local terms energy: -153.875869 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -558.033956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.033956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.252794 (E_RNA) where: Base-Base interactions energy: -411.916 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.001 local terms energy: -146.335809 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -46.308 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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -587.135910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.135910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401418 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.001 local terms energy: -161.973439 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.850 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: 246 Temperature: 1.150000 Total energy: -549.169181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.169181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.388847 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.150 local terms energy: -146.906861 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -560.563275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.563275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.039740 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.509 local terms energy: -154.038576 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -51.952 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -500.951885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.951885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.404928 (E_RNA) where: Base-Base interactions energy: -366.921 where: short stacking energy: -135.743 Base-Backbone interact. energy: 0.532 local terms energy: -140.015870 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -427.927983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.927983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.070801 (E_RNA) where: Base-Base interactions energy: -313.834 where: short stacking energy: -101.667 Base-Backbone interact. energy: 2.205 local terms energy: -124.441204 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -406.026287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.026287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.944346 (E_RNA) where: Base-Base interactions energy: -303.864 where: short stacking energy: -109.303 Base-Backbone interact. energy: -0.248 local terms energy: -110.832989 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -590.237774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.237774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.327707 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.000 local terms energy: -160.559269 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -586.730499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.730499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.326399 (E_RNA) where: Base-Base interactions energy: -417.312 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.001 local terms energy: -170.351465 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -574.564814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.564814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.910401 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.001 local terms energy: -151.743604 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -48.317 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: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -573.498849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.498849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.717328 (E_RNA) where: Base-Base interactions energy: -421.640 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.001 local terms energy: -152.076293 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -575.579241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.579241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.820696 (E_RNA) where: Base-Base interactions energy: -415.850 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.002 local terms energy: -159.968208 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -47.823 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -558.751863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.751863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.053188 (E_RNA) where: Base-Base interactions energy: -402.839 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.002 local terms energy: -156.211980 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -564.639913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.639913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234669 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.291 local terms energy: -154.191593 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -500.928340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.928340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.196798 (E_RNA) where: Base-Base interactions energy: -370.891 where: short stacking energy: -130.729 Base-Backbone interact. energy: 3.656 local terms energy: -136.961666 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -423.509724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.509724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.540764 (E_RNA) where: Base-Base interactions energy: -317.017 where: short stacking energy: -109.023 Base-Backbone interact. energy: 0.721 local terms energy: -112.244832 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -414.763612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.763612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.788866 (E_RNA) where: Base-Base interactions energy: -301.342 where: short stacking energy: -105.264 Base-Backbone interact. energy: 0.347 local terms energy: -120.793808 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -596.986667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.986667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.152195 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.003 local terms energy: -165.199465 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -580.835140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.518926 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.009 local terms energy: -153.876540 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -582.849842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.849842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.065402 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.002 local terms energy: -161.623005 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -573.443396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.443396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133508 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.004 local terms energy: -154.561176 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -48.529 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: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -566.744273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.223959 (E_RNA) where: Base-Base interactions energy: -403.300 where: short stacking energy: -154.704 Base-Backbone interact. energy: 0.040 local terms energy: -163.963525 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -561.841539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.105134 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.136 local terms energy: -151.945546 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.403 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: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -552.108168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.108168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.958770 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.009 local terms energy: -138.001433 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -495.128826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.128826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.481728 (E_RNA) where: Base-Base interactions energy: -362.037 where: short stacking energy: -131.455 Base-Backbone interact. energy: 0.079 local terms energy: -134.524122 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -40.748 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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -433.535163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.535163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.642499 (E_RNA) where: Base-Base interactions energy: -332.158 where: short stacking energy: -120.995 Base-Backbone interact. energy: -0.148 local terms energy: -109.336140 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -388.712369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.712369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.843229 (E_RNA) where: Base-Base interactions energy: -298.702 where: short stacking energy: -102.388 Base-Backbone interact. energy: 2.834 local terms energy: -101.975419 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -592.922327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.922327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.142767 (E_RNA) where: Base-Base interactions energy: -430.876 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.001 local terms energy: -162.265144 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -51.397 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -597.170973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.170973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.331907 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.220 local terms energy: -174.634309 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -50.575 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -580.171004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.890255 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.001 local terms energy: -162.125904 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -48.600 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: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -568.539780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.539780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889904 (E_RNA) where: Base-Base interactions energy: -409.856 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.004 local terms energy: -159.029800 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.095 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: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -560.343705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.343705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.724784 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.031 local terms energy: -152.293423 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -553.489419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.489419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.794529 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -155.220 Base-Backbone interact. energy: 2.695 local terms energy: -152.902273 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -557.335518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.335518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.171567 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.173 local terms energy: -154.558635 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -478.741950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.741950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.178288 (E_RNA) where: Base-Base interactions energy: -354.423 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.472 local terms energy: -129.283470 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -427.149023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.149023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.934846 (E_RNA) where: Base-Base interactions energy: -309.569 where: short stacking energy: -105.702 Base-Backbone interact. energy: -0.459 local terms energy: -121.907203 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 4.786 (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: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -407.153523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.153523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.702616 (E_RNA) where: Base-Base interactions energy: -318.955 where: short stacking energy: -114.975 Base-Backbone interact. energy: -0.947 local terms energy: -94.800242 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -592.097879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.097879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.425573 (E_RNA) where: Base-Base interactions energy: -430.225 where: short stacking energy: -165.929 Base-Backbone interact. energy: 0.543 local terms energy: -162.743151 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -587.765888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.765888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.851183 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -157.500 Base-Backbone interact. energy: -0.002 local terms energy: -167.894780 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -580.075942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.075942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.481336 (E_RNA) where: Base-Base interactions energy: -413.487 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.000 local terms energy: -166.993500 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -570.958252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.958252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.135706 (E_RNA) where: Base-Base interactions energy: -413.274 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.002 local terms energy: -157.859838 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.525 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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -558.392190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.392190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.596435 (E_RNA) where: Base-Base interactions energy: -406.560 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.008 local terms energy: -152.029314 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.435 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: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -559.664128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.664128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.757117 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.042 local terms energy: -153.227666 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -51.249 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: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -561.632782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.632782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.966254 (E_RNA) where: Base-Base interactions energy: -397.477 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.002 local terms energy: -164.487208 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -478.749930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.749930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.556023 (E_RNA) where: Base-Base interactions energy: -357.100 where: short stacking energy: -119.854 Base-Backbone interact. energy: -0.550 local terms energy: -125.906438 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -39.340 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: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -444.315304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.315304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.755614 (E_RNA) where: Base-Base interactions energy: -321.843 where: short stacking energy: -117.502 Base-Backbone interact. energy: -0.882 local terms energy: -130.828748 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -390.760236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.760236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.569837 (E_RNA) where: Base-Base interactions energy: -294.131 where: short stacking energy: -90.894 Base-Backbone interact. energy: 3.539 local terms energy: -104.837573 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -596.471312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.471312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.601892 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.001 local terms energy: -167.431774 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -598.941996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.068996 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.000 local terms energy: -170.594889 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -52.313 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -574.688996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132079 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.244 local terms energy: -155.066287 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -560.635947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.635947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.812103 (E_RNA) where: Base-Base interactions energy: -411.953 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.059 local terms energy: -148.800374 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -49.910 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -557.745919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.745919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.116524 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.001 local terms energy: -146.146872 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -556.172734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.172734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.520129 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -157.545 Base-Backbone interact. energy: -0.007 local terms energy: -146.399240 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -558.775681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.775681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.493301 (E_RNA) where: Base-Base interactions energy: -405.254 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.000 local terms energy: -154.238977 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -474.677476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.677476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.694866 (E_RNA) where: Base-Base interactions energy: -354.656 where: short stacking energy: -129.529 Base-Backbone interact. energy: -0.421 local terms energy: -124.617286 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 5.017 (S_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: 251 Temperature: 1.300000 Total energy: -412.245653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.245653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.921121 (E_RNA) where: Base-Base interactions energy: -306.188 where: short stacking energy: -117.687 Base-Backbone interact. energy: 0.630 local terms energy: -117.769396 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -414.264102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.264102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.663804 (E_RNA) where: Base-Base interactions energy: -304.450 where: short stacking energy: -106.327 Base-Backbone interact. energy: -0.485 local terms energy: -115.728633 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -594.167647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.167647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.256902 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.001 local terms energy: -164.847391 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -52.248 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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -593.293890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.293890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.127688 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.589 local terms energy: -165.835978 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.269 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: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -570.643522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.643522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867318 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.003 local terms energy: -160.530159 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -49.308 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: 252 Temperature: 1.050000 Total energy: -560.707041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.464021 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.169 local terms energy: -146.650510 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -572.346711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.346711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682835 (E_RNA) where: Base-Base interactions energy: -414.484 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.002 local terms energy: -158.197705 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -555.459783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.459783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.963323 (E_RNA) where: Base-Base interactions energy: -400.882 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.006 local terms energy: -155.520801 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -564.139474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.139474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346783 (E_RNA) where: Base-Base interactions energy: -406.298 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.000 local terms energy: -158.048109 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -49.733 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: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -490.131609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.131609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.239578 (E_RNA) where: Base-Base interactions energy: -358.957 where: short stacking energy: -137.454 Base-Backbone interact. energy: -0.676 local terms energy: -135.606986 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -36.689 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: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -420.071562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.071562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.608753 (E_RNA) where: Base-Base interactions energy: -319.100 where: short stacking energy: -106.660 Base-Backbone interact. energy: -0.427 local terms energy: -112.081532 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 11.537 (S_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: 252 Temperature: 1.350000 Total energy: -384.388488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.388488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.997838 (E_RNA) where: Base-Base interactions energy: -282.958 where: short stacking energy: -99.369 Base-Backbone interact. energy: -0.905 local terms energy: -111.134398 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -597.725383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.725383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.019387 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -161.193 Base-Backbone interact. energy: 0.674 local terms energy: -167.707695 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.204 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: 253 Temperature: 0.950000 Total energy: -578.692718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.692718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.132598 (E_RNA) where: Base-Base interactions energy: -427.298 where: short stacking energy: -165.072 Base-Backbone interact. energy: 0.317 local terms energy: -152.151566 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.826 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: 253 Temperature: 1.000000 Total energy: -572.719532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.719532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990122 (E_RNA) where: Base-Base interactions energy: -417.775 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.005 local terms energy: -155.210813 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -574.268483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.268483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.528125 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.006 local terms energy: -157.306876 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -50.450 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: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -560.053862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.053862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517224 (E_RNA) where: Base-Base interactions energy: -406.562 where: short stacking energy: -149.455 Base-Backbone interact. energy: -0.001 local terms energy: -153.954609 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -47.780 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: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -556.548352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.548352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.971247 (E_RNA) where: Base-Base interactions energy: -417.603 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.578 local terms energy: -138.790731 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.651 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -536.201903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.201903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947363 (E_RNA) where: Base-Base interactions energy: -378.999 where: short stacking energy: -140.000 Base-Backbone interact. energy: -0.001 local terms energy: -157.948018 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -45.270 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: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -494.240293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.240293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.244025 (E_RNA) where: Base-Base interactions energy: -363.512 where: short stacking energy: -135.358 Base-Backbone interact. energy: -0.407 local terms energy: -132.325716 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -423.155239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.155239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.686446 (E_RNA) where: Base-Base interactions energy: -319.738 where: short stacking energy: -116.203 Base-Backbone interact. energy: -0.260 local terms energy: -111.688407 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 8.531 (S_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: 253 Temperature: 1.350000 Total energy: -378.996924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.996924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.610239 (E_RNA) where: Base-Base interactions energy: -281.717 where: short stacking energy: -98.437 Base-Backbone interact. energy: 0.778 local terms energy: -104.671522 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 6.613 (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: 254 Temperature: 0.900000 Total energy: -583.318251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.318251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414258 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.002 local terms energy: -159.893317 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -580.127016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.127016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.228540 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.001 local terms energy: -160.378359 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -49.099 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -592.413059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.413059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.526457 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.001 local terms energy: -163.981130 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -572.135621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.135621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251392 (E_RNA) where: Base-Base interactions energy: -412.431 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.598 local terms energy: -159.222412 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.872 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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -564.998694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.998694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.366969 (E_RNA) where: Base-Base interactions energy: -418.348 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.991 local terms energy: -146.027735 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -553.943545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.450292 (E_RNA) where: Base-Base interactions energy: -404.011 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.244 local terms energy: -150.194794 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -49.445 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: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -523.383322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.383322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.282150 (E_RNA) where: Base-Base interactions energy: -372.251 where: short stacking energy: -133.782 Base-Backbone interact. energy: -1.091 local terms energy: -150.940382 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -42.146 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -517.741502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.741502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.979394 (E_RNA) where: Base-Base interactions energy: -375.967 where: short stacking energy: -141.856 Base-Backbone interact. energy: -0.003 local terms energy: -143.008927 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -423.521793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.521793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.127342 (E_RNA) where: Base-Base interactions energy: -311.745 where: short stacking energy: -106.531 Base-Backbone interact. energy: -1.337 local terms energy: -115.044846 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -389.301025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.301025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.485664 (E_RNA) where: Base-Base interactions energy: -283.919 where: short stacking energy: -106.616 Base-Backbone interact. energy: 1.033 local terms energy: -112.599428 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 6.185 (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: 255 Temperature: 0.900000 Total energy: -581.545907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.915145 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.004 local terms energy: -163.753894 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -586.767948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.963950 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.015 local terms energy: -161.015625 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -48.387 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: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -587.381194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.381194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.802580 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.008 local terms energy: -162.196069 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -567.426161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.426161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.840780 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.298 local terms energy: -147.361216 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -558.382700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.382700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.642482 (E_RNA) where: Base-Base interactions energy: -406.697 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.156 local terms energy: -151.789506 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -560.536517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.536517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.102660 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.003 local terms energy: -147.176618 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -510.493203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.493203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.113155 (E_RNA) where: Base-Base interactions energy: -379.854 where: short stacking energy: -136.686 Base-Backbone interact. energy: 0.241 local terms energy: -131.499603 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -37.278 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: 255 Temperature: 1.250000 Total energy: -526.060193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.060193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.835103 (E_RNA) where: Base-Base interactions energy: -393.172 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.006 local terms energy: -133.657149 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -46.631 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: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -440.698619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.698619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.861785 (E_RNA) where: Base-Base interactions energy: -308.610 where: short stacking energy: -107.732 Base-Backbone interact. energy: -2.211 local terms energy: -136.040281 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 6.163 (S_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: 255 Temperature: 1.350000 Total energy: -373.464579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.464579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.916131 (E_RNA) where: Base-Base interactions energy: -281.368 where: short stacking energy: -95.000 Base-Backbone interact. energy: 1.541 local terms energy: -103.090005 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 9.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -598.309540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.309540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.016666 (E_RNA) where: Base-Base interactions energy: -433.715 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.000 local terms energy: -165.301857 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -576.161424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.161424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.569691 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.033 local terms energy: -156.816341 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -50.155 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -579.309303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.309303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.649129 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.018 local terms energy: -158.657213 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -572.630935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.630935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.808017 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.008 local terms energy: -153.669539 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -563.195082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.195082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.463206 (E_RNA) where: Base-Base interactions energy: -408.069 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.003 local terms energy: -155.391988 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -48.992 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: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -561.629840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.629840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.105893 (E_RNA) where: Base-Base interactions energy: -404.999 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.004 local terms energy: -157.102247 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -539.862337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.862337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.872821 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.001 local terms energy: -148.202163 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -48.061 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: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -490.602813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.602813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.771396 (E_RNA) where: Base-Base interactions energy: -356.725 where: short stacking energy: -133.457 Base-Backbone interact. energy: -0.842 local terms energy: -137.204614 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -444.641497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.641497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.820996 (E_RNA) where: Base-Base interactions energy: -325.227 where: short stacking energy: -120.771 Base-Backbone interact. energy: 0.155 local terms energy: -128.748915 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -337.168549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.168549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.838266 (E_RNA) where: Base-Base interactions energy: -249.083 where: short stacking energy: -93.444 Base-Backbone interact. energy: 0.052 local terms energy: -101.807216 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 13.670 (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: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -599.655481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.655481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803599 (E_RNA) where: Base-Base interactions energy: -434.250 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.001 local terms energy: -165.552484 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -582.025612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.025612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.159538 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.001 local terms energy: -158.920248 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -571.967940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.967940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.154790 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.002 local terms energy: -149.948874 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.314 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: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -575.621343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.621343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.946280 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.024 local terms energy: -161.641955 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -571.591159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.591159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.716926 (E_RNA) where: Base-Base interactions energy: -413.711 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.003 local terms energy: -158.003486 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -49.129 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -560.635364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.635364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009985 (E_RNA) where: Base-Base interactions energy: -404.905 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.001 local terms energy: -156.103543 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -543.417206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.417206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.006455 (E_RNA) where: Base-Base interactions energy: -393.344 where: short stacking energy: -154.695 Base-Backbone interact. energy: 0.141 local terms energy: -150.803817 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -505.019307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.019307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.515712 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -142.930 Base-Backbone interact. energy: 2.361 local terms energy: -128.364850 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -40.338 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: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -471.157902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.157902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.573684 (E_RNA) where: Base-Base interactions energy: -333.664 where: short stacking energy: -122.311 Base-Backbone interact. energy: -2.540 local terms energy: -141.369804 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 6.416 (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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -352.156004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.156004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.892150 (E_RNA) where: Base-Base interactions energy: -249.899 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.011 local terms energy: -113.982054 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 11.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -600.340528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.340528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.678238 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.009 local terms energy: -171.664377 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.511 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: 258 Temperature: 0.950000 Total energy: -586.177312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.177312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309631 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.000 local terms energy: -160.604570 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -51.307 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -579.326865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.786868 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.125 local terms energy: -158.006230 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -570.202642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241093 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.003 local terms energy: -155.014246 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -558.033108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.033108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.379176 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.002 local terms energy: -139.989529 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -50.098 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: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -555.855967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.855967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.014590 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.003 local terms energy: -146.567361 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -49.263 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: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -505.233965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.233965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.819889 (E_RNA) where: Base-Base interactions energy: -388.055 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.217 local terms energy: -117.548068 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -529.776918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.776918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.544412 (E_RNA) where: Base-Base interactions energy: -386.643 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.220 local terms energy: -143.681449 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -45.784 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -447.845145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.845145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.348672 (E_RNA) where: Base-Base interactions energy: -335.049 where: short stacking energy: -115.806 Base-Backbone interact. energy: -0.628 local terms energy: -118.671410 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -393.506627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.506627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.201568 (E_RNA) where: Base-Base interactions energy: -289.966 where: short stacking energy: -109.429 Base-Backbone interact. energy: -0.250 local terms energy: -109.986040 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 6.695 (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: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -591.223750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.223750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.418832 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.042 local terms energy: -159.818026 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -50.236 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: 259 Temperature: 0.950000 Total energy: -584.926400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968206 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.000 local terms energy: -160.639866 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -581.117791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.117791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.660413 (E_RNA) where: Base-Base interactions energy: -425.165 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.002 local terms energy: -156.785752 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -579.306826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.306826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.646257 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.000 local terms energy: -163.035853 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -564.355131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.355131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.469874 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.000 local terms energy: -159.554063 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -46.349 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: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -556.756405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.756405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.274146 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.305 local terms energy: -154.473943 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -508.387118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.387118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.729854 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -140.738 Base-Backbone interact. energy: 3.036 local terms energy: -137.750164 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -461.484744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.484744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.006283 (E_RNA) where: Base-Base interactions energy: -336.055 where: short stacking energy: -117.603 Base-Backbone interact. energy: -0.668 local terms energy: -129.283197 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -542.337641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.337641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.854256 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.008 local terms energy: -138.874264 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -435.759371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.759371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.571972 (E_RNA) where: Base-Base interactions energy: -325.656 where: short stacking energy: -115.439 Base-Backbone interact. energy: -0.234 local terms energy: -119.682269 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -591.064567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.064567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.222272 (E_RNA) where: Base-Base interactions energy: -428.306 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.000 local terms energy: -162.915734 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.879 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -590.850060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.850060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.375051 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.006 local terms energy: -166.382978 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -572.382543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.382543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911764 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.071 local terms energy: -159.422128 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -574.826531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.358082 (E_RNA) where: Base-Base interactions energy: -415.876 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.001 local terms energy: -159.481402 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -562.161939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.161939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.512446 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.262 local terms energy: -153.503618 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -559.515127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.515127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.736331 (E_RNA) where: Base-Base interactions energy: -410.792 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.002 local terms energy: -148.942650 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.267 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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -505.996108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.996108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.611950 (E_RNA) where: Base-Base interactions energy: -368.888 where: short stacking energy: -122.375 Base-Backbone interact. energy: 0.377 local terms energy: -139.101660 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -481.173055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.173055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.095179 (E_RNA) where: Base-Base interactions energy: -361.084 where: short stacking energy: -123.714 Base-Backbone interact. energy: 0.574 local terms energy: -123.584617 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -528.139335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.139335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.079484 (E_RNA) where: Base-Base interactions energy: -384.760 where: short stacking energy: -143.668 Base-Backbone interact. energy: -0.003 local terms energy: -144.316252 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -415.651926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.651926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.308868 (E_RNA) where: Base-Base interactions energy: -327.096 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.254 local terms energy: -96.290216 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -591.630935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.630935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.919741 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.003 local terms energy: -169.456203 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -52.170 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -589.384586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.735869 (E_RNA) where: Base-Base interactions energy: -427.856 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.043 local terms energy: -161.837087 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -51.802 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -576.203214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.203214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.260735 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -167.672 Base-Backbone interact. energy: 0.079 local terms energy: -147.290485 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -568.683484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.683484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917476 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.015 local terms energy: -155.337046 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -48.782 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: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -553.906363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.906363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918712 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -156.196 Base-Backbone interact. energy: 0.881 local terms energy: -148.648472 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -541.493208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.493208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.196496 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.015 local terms energy: -132.856927 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -505.432037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.432037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.542835 (E_RNA) where: Base-Base interactions energy: -365.288 where: short stacking energy: -134.833 Base-Backbone interact. energy: 0.702 local terms energy: -144.956838 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -541.739529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.739529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.260128 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.001 local terms energy: -139.021127 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -48.400 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: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -471.019813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.019813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.757532 (E_RNA) where: Base-Base interactions energy: -350.308 where: short stacking energy: -119.614 Base-Backbone interact. energy: 2.057 local terms energy: -124.506360 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -405.705127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.705127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.670214 (E_RNA) where: Base-Base interactions energy: -307.222 where: short stacking energy: -111.412 Base-Backbone interact. energy: -0.873 local terms energy: -103.575094 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -595.784011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.784011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993674 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.007 local terms energy: -165.369527 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -586.328344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.328344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485894 (E_RNA) where: Base-Base interactions energy: -428.293 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.001 local terms energy: -158.192210 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -51.627 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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -567.745696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.489412 (E_RNA) where: Base-Base interactions energy: -415.249 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.367 local terms energy: -152.873629 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -50.609 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: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -571.082340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.240649 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -160.931 Base-Backbone interact. energy: 0.967 local terms energy: -153.812581 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -552.876807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.876807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188198 (E_RNA) where: Base-Base interactions energy: -401.158 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.052 local terms energy: -151.978218 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -546.590250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.382612 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.004 local terms energy: -148.790106 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -550.161990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.161990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.584204 (E_RNA) where: Base-Base interactions energy: -400.051 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.001 local terms energy: -150.531792 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -474.109485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.109485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.526395 (E_RNA) where: Base-Base interactions energy: -342.078 where: short stacking energy: -122.812 Base-Backbone interact. energy: -0.082 local terms energy: -133.366037 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -467.203862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.203862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.475752 (E_RNA) where: Base-Base interactions energy: -339.306 where: short stacking energy: -121.363 Base-Backbone interact. energy: -0.380 local terms energy: -131.789010 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -426.357158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.357158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.263170 (E_RNA) where: Base-Base interactions energy: -313.987 where: short stacking energy: -111.151 Base-Backbone interact. energy: -0.450 local terms energy: -119.826113 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -591.671177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.671177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168349 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.002 local terms energy: -168.011065 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -583.870110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.870110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.143956 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.001 local terms energy: -156.531314 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -570.901405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.901405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.151158 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.001 local terms energy: -145.509822 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -48.748 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -572.348203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.348203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.851261 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.001 local terms energy: -152.329187 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -550.085335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.085335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617542 (E_RNA) where: Base-Base interactions energy: -405.729 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.022 local terms energy: -144.867068 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -554.622674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.622674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.736665 (E_RNA) where: Base-Base interactions energy: -404.510 where: short stacking energy: -151.668 Base-Backbone interact. energy: -0.004 local terms energy: -150.223584 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.419 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: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -535.341594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.341594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.449216 (E_RNA) where: Base-Base interactions energy: -391.881 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.001 local terms energy: -144.566674 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.469 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: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -486.906708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.906708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.748999 (E_RNA) where: Base-Base interactions energy: -356.351 where: short stacking energy: -128.695 Base-Backbone interact. energy: 0.016 local terms energy: -131.413827 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -439.938888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.938888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.640791 (E_RNA) where: Base-Base interactions energy: -332.718 where: short stacking energy: -119.762 Base-Backbone interact. energy: 0.697 local terms energy: -111.619445 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -405.655138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.655138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.253404 (E_RNA) where: Base-Base interactions energy: -295.076 where: short stacking energy: -117.993 Base-Backbone interact. energy: -0.706 local terms energy: -119.471292 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -594.578745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.578745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.076366 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.000 local terms energy: -172.571227 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -586.994519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.994519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.382847 (E_RNA) where: Base-Base interactions energy: -424.903 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.001 local terms energy: -162.478984 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -576.055338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.055338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.291921 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.001 local terms energy: -152.076884 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -575.723681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.723681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830979 (E_RNA) where: Base-Base interactions energy: -416.646 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.001 local terms energy: -159.184719 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -555.009269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.009269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649635 (E_RNA) where: Base-Base interactions energy: -403.878 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.011 local terms energy: -151.760055 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -555.978748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.978748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285069 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.006 local terms energy: -158.841279 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -47.633 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: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -539.562996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.562996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.080016 (E_RNA) where: Base-Base interactions energy: -399.225 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.007 local terms energy: -141.847952 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -499.312652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.312652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.418657 (E_RNA) where: Base-Base interactions energy: -376.707 where: short stacking energy: -134.330 Base-Backbone interact. energy: 7.192 local terms energy: -130.903701 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.931 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -442.651808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.651808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.793076 (E_RNA) where: Base-Base interactions energy: -325.208 where: short stacking energy: -111.094 Base-Backbone interact. energy: 0.877 local terms energy: -123.462325 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -412.515803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.515803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.359829 (E_RNA) where: Base-Base interactions energy: -297.813 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.193 local terms energy: -122.354153 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -32.393 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -598.147971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.147971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273572 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.122 local terms energy: -167.038921 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -50.467 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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -579.899178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.899178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.020954 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.000 local terms energy: -154.904104 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -573.253040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829241 (E_RNA) where: Base-Base interactions energy: -411.911 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.124 local terms energy: -161.793697 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -570.545514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.545514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915990 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.001 local terms energy: -162.314967 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.026 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -561.824222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.824222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.470557 (E_RNA) where: Base-Base interactions energy: -407.547 where: short stacking energy: -151.881 Base-Backbone interact. energy: -0.000 local terms energy: -154.923621 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -554.213434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.213434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.751549 (E_RNA) where: Base-Base interactions energy: -400.604 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.119 local terms energy: -154.028368 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -547.465335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.465335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.623519 (E_RNA) where: Base-Base interactions energy: -407.753 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.004 local terms energy: -140.866338 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -497.212420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.212420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.602553 (E_RNA) where: Base-Base interactions energy: -370.055 where: short stacking energy: -143.575 Base-Backbone interact. energy: 0.080 local terms energy: -128.627303 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -436.850978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.850978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.683026 (E_RNA) where: Base-Base interactions energy: -317.036 where: short stacking energy: -120.417 Base-Backbone interact. energy: -1.775 local terms energy: -122.872755 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -429.541412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.541412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.950521 (E_RNA) where: Base-Base interactions energy: -325.468 where: short stacking energy: -110.401 Base-Backbone interact. energy: 0.023 local terms energy: -112.505346 where: bonds (distance) C4'-P energy: -11.075 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -592.866326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.866326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.285580 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.014 local terms energy: -169.912391 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -580.586514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.960553 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.016 local terms energy: -158.399724 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -573.106170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.106170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.434651 (E_RNA) where: Base-Base interactions energy: -427.261 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.001 local terms energy: -150.965010 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.793 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -565.338046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.338046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.761075 (E_RNA) where: Base-Base interactions energy: -411.142 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.005 local terms energy: -154.805635 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -560.415578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.415578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.977664 (E_RNA) where: Base-Base interactions energy: -411.107 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.027 local terms energy: -149.843498 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.036 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: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -556.715123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.269567 (E_RNA) where: Base-Base interactions energy: -401.045 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.008 local terms energy: -156.217434 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -546.299817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.299817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820426 (E_RNA) where: Base-Base interactions energy: -400.076 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.001 local terms energy: -146.743763 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.684 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: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -499.597691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.597691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.696992 (E_RNA) where: Base-Base interactions energy: -359.698 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.365 local terms energy: -141.633906 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -447.285384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.285384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.905003 (E_RNA) where: Base-Base interactions energy: -335.532 where: short stacking energy: -110.685 Base-Backbone interact. energy: -0.584 local terms energy: -115.789056 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -421.641891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.641891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.973046 (E_RNA) where: Base-Base interactions energy: -313.533 where: short stacking energy: -116.312 Base-Backbone interact. energy: 0.784 local terms energy: -119.224173 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 10.331 (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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -600.660232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.660232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984711 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.173 local terms energy: -165.610853 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -52.327 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: 267 Temperature: 0.950000 Total energy: -585.075852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.075852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.790378 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.002 local terms energy: -162.657465 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -571.366261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459890 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.042 local terms energy: -148.859872 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -566.965534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.965534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.339145 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.004 local terms energy: -153.660198 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -545.058423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.058423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.587664 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -149.992 Base-Backbone interact. energy: 0.351 local terms energy: -145.624567 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -555.771059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.771059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.091571 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.004 local terms energy: -148.862665 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -544.666208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.666208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.906187 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.005 local terms energy: -141.995560 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -50.481 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: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -469.875783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.875783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.336760 (E_RNA) where: Base-Base interactions energy: -343.350 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.643 local terms energy: -127.344257 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -499.380173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.380173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928306 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -137.688 Base-Backbone interact. energy: -0.160 local terms energy: -126.068285 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -38.753 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -454.664934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.664934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.799176 (E_RNA) where: Base-Base interactions energy: -351.590 where: short stacking energy: -112.678 Base-Backbone interact. energy: 0.096 local terms energy: -111.304621 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -588.944790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.944790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.227134 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.001 local terms energy: -159.947183 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -582.418599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.418599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.761411 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.001 local terms energy: -159.662673 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -572.561055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.561055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.625877 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.008 local terms energy: -166.749138 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -574.429302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.429302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.601234 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.587 local terms energy: -157.034711 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -553.763904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.763904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.265822 (E_RNA) where: Base-Base interactions energy: -402.346 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.081 local terms energy: -152.839309 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -545.490102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.490102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.930410 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -155.604 Base-Backbone interact. energy: 0.969 local terms energy: -135.597542 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -567.903817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.903817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.350749 (E_RNA) where: Base-Base interactions energy: -414.626 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.001 local terms energy: -153.723136 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.478 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: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -468.287123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.287123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.851222 (E_RNA) where: Base-Base interactions energy: -347.906 where: short stacking energy: -123.841 Base-Backbone interact. energy: 0.130 local terms energy: -126.075064 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 5.564 (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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -495.423047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.423047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.286465 (E_RNA) where: Base-Base interactions energy: -372.681 where: short stacking energy: -128.589 Base-Backbone interact. energy: 2.582 local terms energy: -126.187419 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -468.476503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.476503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.328945 (E_RNA) where: Base-Base interactions energy: -350.553 where: short stacking energy: -136.687 Base-Backbone interact. energy: 0.758 local terms energy: -121.533703 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -587.946770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.946770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.025318 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.000 local terms energy: -159.216668 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -587.584212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.584212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.711419 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.076 local terms energy: -160.369381 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -574.617231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686618 (E_RNA) where: Base-Base interactions energy: -418.037 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.006 local terms energy: -156.643256 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -573.137818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.137818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.749708 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.212 local terms energy: -154.967065 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -547.621758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.621758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.098232 (E_RNA) where: Base-Base interactions energy: -396.463 where: short stacking energy: -148.969 Base-Backbone interact. energy: -0.004 local terms energy: -151.631552 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -560.209705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.209705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.731199 (E_RNA) where: Base-Base interactions energy: -408.478 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.732 local terms energy: -151.520862 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.024 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -547.083126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.083126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.719696 (E_RNA) where: Base-Base interactions energy: -399.668 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.006 local terms energy: -148.045841 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -494.229346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.229346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.931273 (E_RNA) where: Base-Base interactions energy: -367.197 where: short stacking energy: -131.767 Base-Backbone interact. energy: 2.521 local terms energy: -131.255478 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -39.600 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: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -460.805261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.805261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.390221 (E_RNA) where: Base-Base interactions energy: -344.404 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.235 local terms energy: -121.751793 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -466.115081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.115081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.944946 (E_RNA) where: Base-Base interactions energy: -340.344 where: short stacking energy: -117.525 Base-Backbone interact. energy: 4.259 local terms energy: -132.859854 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -587.088940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293506 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.001 local terms energy: -164.659267 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.730 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: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -586.349379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.349379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.534391 (E_RNA) where: Base-Base interactions energy: -420.991 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.005 local terms energy: -167.009956 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -575.362453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.362453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.622949 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.019 local terms energy: -160.977688 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -52.504 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -575.733919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.733919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.413674 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.006 local terms energy: -160.834774 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -569.227056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.227056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.895908 (E_RNA) where: Base-Base interactions energy: -418.918 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.001 local terms energy: -150.977687 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.002 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: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -560.575636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.022751 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.003 local terms energy: -151.481554 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.358 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: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -540.836060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.836060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.349574 (E_RNA) where: Base-Base interactions energy: -403.830 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.002 local terms energy: -137.979008 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -498.435148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.435148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.384193 (E_RNA) where: Base-Base interactions energy: -366.529 where: short stacking energy: -128.741 Base-Backbone interact. energy: 3.999 local terms energy: -136.853966 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -471.603629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.603629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.589329 (E_RNA) where: Base-Base interactions energy: -355.308 where: short stacking energy: -127.409 Base-Backbone interact. energy: 1.597 local terms energy: -118.878666 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -36.044 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: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -462.168684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.168684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.594160 (E_RNA) where: Base-Base interactions energy: -336.577 where: short stacking energy: -123.170 Base-Backbone interact. energy: -0.207 local terms energy: -127.809509 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -593.186545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.186545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.640718 (E_RNA) where: Base-Base interactions energy: -424.967 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.001 local terms energy: -168.672187 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -50.366 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -579.748301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.748301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.804569 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.003 local terms energy: -164.724490 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -576.308645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.308645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.328804 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.045 local terms energy: -154.282939 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -576.501105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.501105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.725724 (E_RNA) where: Base-Base interactions energy: -421.930 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.124 local terms energy: -154.672001 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -572.238385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.238385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.648323 (E_RNA) where: Base-Base interactions energy: -411.740 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.000 local terms energy: -160.908237 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -560.296973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.296973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.494098 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.008 local terms energy: -155.509494 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.019 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: 271 Temperature: 1.200000 Total energy: -540.232777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.232777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.674562 (E_RNA) where: Base-Base interactions energy: -390.392 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.240 local terms energy: -150.042959 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -481.640316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.640316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.199164 (E_RNA) where: Base-Base interactions energy: -364.398 where: short stacking energy: -133.247 Base-Backbone interact. energy: 1.878 local terms energy: -122.679867 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 3.559 (S_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: 271 Temperature: 1.300000 Total energy: -479.597454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.597454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.442157 (E_RNA) where: Base-Base interactions energy: -365.137 where: short stacking energy: -130.876 Base-Backbone interact. energy: -0.367 local terms energy: -115.938364 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -39.468 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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -462.086310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.086310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.335986 (E_RNA) where: Base-Base interactions energy: -347.190 where: short stacking energy: -128.758 Base-Backbone interact. energy: -0.185 local terms energy: -120.960785 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -592.536070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.536070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.900895 (E_RNA) where: Base-Base interactions energy: -419.240 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.007 local terms energy: -173.653585 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -49.696 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: 272 Temperature: 0.950000 Total energy: -585.837792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.837792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002699 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.001 local terms energy: -160.068862 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -569.370121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.370121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.742048 (E_RNA) where: Base-Base interactions energy: -414.549 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.005 local terms energy: -155.187947 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -578.307952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.307952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.791073 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.001 local terms energy: -157.212308 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -47.982 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: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -573.881945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.116969 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.126 local terms energy: -154.990110 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -560.700561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.064183 (E_RNA) where: Base-Base interactions energy: -411.437 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.005 local terms energy: -149.622104 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -544.264395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.264395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.642933 (E_RNA) where: Base-Base interactions energy: -407.420 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.163 local terms energy: -137.059691 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -477.135817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.135817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.173890 (E_RNA) where: Base-Base interactions energy: -356.746 where: short stacking energy: -127.209 Base-Backbone interact. energy: 2.143 local terms energy: -123.570273 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -37.780 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: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -478.476301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.476301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.431816 (E_RNA) where: Base-Base interactions energy: -354.287 where: short stacking energy: -125.805 Base-Backbone interact. energy: 0.093 local terms energy: -127.237559 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -471.260046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.260046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.732187 (E_RNA) where: Base-Base interactions energy: -342.180 where: short stacking energy: -125.527 Base-Backbone interact. energy: -0.741 local terms energy: -135.357757 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -578.977899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.446867 (E_RNA) where: Base-Base interactions energy: -416.973 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.106 local terms energy: -162.367425 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.621 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: 273 Temperature: 0.950000 Total energy: -589.363257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.363257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.845068 (E_RNA) where: Base-Base interactions energy: -424.173 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.044 local terms energy: -167.380706 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -573.750827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.750827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.034518 (E_RNA) where: Base-Base interactions energy: -416.095 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.045 local terms energy: -157.894709 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -572.390280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.764741 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.017 local terms energy: -150.852946 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -576.465820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.465820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.303425 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.126 local terms energy: -157.986161 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.702 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -556.177987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.177987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.464134 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.003 local terms energy: -155.282466 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -549.484415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.811853 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.016 local terms energy: -146.902966 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -47.078 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: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -473.262681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.262681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.548946 (E_RNA) where: Base-Base interactions energy: -355.923 where: short stacking energy: -128.395 Base-Backbone interact. energy: 2.381 local terms energy: -125.007408 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -39.536 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -465.885774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.885774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.009897 (E_RNA) where: Base-Base interactions energy: -344.782 where: short stacking energy: -123.333 Base-Backbone interact. energy: -0.546 local terms energy: -125.681798 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -454.600312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.600312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.195126 (E_RNA) where: Base-Base interactions energy: -333.915 where: short stacking energy: -119.872 Base-Backbone interact. energy: 3.000 local terms energy: -126.943594 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -587.519710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.519710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.723847 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -161.612 Base-Backbone interact. energy: 0.142 local terms energy: -161.592405 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -48.896 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: 274 Temperature: 0.950000 Total energy: -594.185804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.185804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.544869 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.002 local terms energy: -169.763486 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -577.394748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.394748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.478662 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.002 local terms energy: -152.211680 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -570.460593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.460593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921064 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.003 local terms energy: -156.967189 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -50.519 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -559.171314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.171314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.309579 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.003 local terms energy: -146.341213 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -562.071296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.071296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522560 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.043 local terms energy: -149.234497 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.451 (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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -488.063407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.063407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.039591 (E_RNA) where: Base-Base interactions energy: -355.758 where: short stacking energy: -124.638 Base-Backbone interact. energy: 0.194 local terms energy: -133.475974 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -554.416313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.416313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.719117 (E_RNA) where: Base-Base interactions energy: -414.035 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.002 local terms energy: -140.682796 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -462.590411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.590411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.059341 (E_RNA) where: Base-Base interactions energy: -337.848 where: short stacking energy: -113.695 Base-Backbone interact. energy: -0.230 local terms energy: -127.981234 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -470.590505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.590505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.231612 (E_RNA) where: Base-Base interactions energy: -344.861 where: short stacking energy: -120.315 Base-Backbone interact. energy: 0.120 local terms energy: -130.490121 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -598.435283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.435283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.812554 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.016 local terms energy: -174.925322 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -586.860320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.860320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.142563 (E_RNA) where: Base-Base interactions energy: -425.909 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.006 local terms energy: -161.421482 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -579.238983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.238983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465977 (E_RNA) where: Base-Base interactions energy: -418.842 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.004 local terms energy: -160.620450 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.750 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -572.856832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.856832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.159408 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.002 local terms energy: -156.544410 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -574.969908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.277705 (E_RNA) where: Base-Base interactions energy: -411.279 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.001 local terms energy: -163.997625 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.649 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: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -556.433056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.433056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.420738 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.001 local terms energy: -154.847464 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -504.724330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.724330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.728475 (E_RNA) where: Base-Base interactions energy: -380.720 where: short stacking energy: -130.374 Base-Backbone interact. energy: 1.094 local terms energy: -128.102193 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -470.052037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.052037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.792525 (E_RNA) where: Base-Base interactions energy: -348.446 where: short stacking energy: -125.884 Base-Backbone interact. energy: 0.110 local terms energy: -123.455612 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -526.968954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.968954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.630214 (E_RNA) where: Base-Base interactions energy: -389.024 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.017 local terms energy: -138.589177 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -46.207 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: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -462.237065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.237065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.992599 (E_RNA) where: Base-Base interactions energy: -352.793 where: short stacking energy: -117.637 Base-Backbone interact. energy: -0.167 local terms energy: -112.032020 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -589.313706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.313706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.466377 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.001 local terms energy: -167.598978 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -51.911 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: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -586.396071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.396071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.703177 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.004 local terms energy: -167.549285 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.643 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: 276 Temperature: 1.000000 Total energy: -585.875858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.875858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.299607 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.014 local terms energy: -160.351709 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -571.746373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.746373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.409289 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.122 local terms energy: -162.911284 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -563.651734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.651734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.980978 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.002 local terms energy: -159.042875 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -574.149927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.149927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.590220 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.003 local terms energy: -157.426254 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -50.653 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -500.848494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.848494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.028149 (E_RNA) where: Base-Base interactions energy: -368.179 where: short stacking energy: -136.368 Base-Backbone interact. energy: 3.936 local terms energy: -137.784732 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -37.142 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: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -463.743483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.743483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.409544 (E_RNA) where: Base-Base interactions energy: -341.976 where: short stacking energy: -126.639 Base-Backbone interact. energy: -0.038 local terms energy: -128.395322 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -520.801541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.801541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.271095 (E_RNA) where: Base-Base interactions energy: -388.163 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.134 local terms energy: -132.974352 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -46.456 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: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -483.161987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.161987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.430168 (E_RNA) where: Base-Base interactions energy: -364.644 where: short stacking energy: -126.827 Base-Backbone interact. energy: -0.146 local terms energy: -119.640427 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -36.966 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -600.997200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.997200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.313294 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.002 local terms energy: -171.205220 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -52.565 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: 277 Temperature: 0.950000 Total energy: -591.465927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.465927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.805402 (E_RNA) where: Base-Base interactions energy: -430.031 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.001 local terms energy: -161.774224 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -579.628833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.628833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.926533 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.001 local terms energy: -157.462308 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -580.454001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.454001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.739546 (E_RNA) where: Base-Base interactions energy: -413.403 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.000 local terms energy: -169.827968 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -574.526651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.526651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.891529 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.239 local terms energy: -155.540274 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -566.978970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.978970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.272853 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.001 local terms energy: -152.350948 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -500.879318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.879318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.393604 (E_RNA) where: Base-Base interactions energy: -369.650 where: short stacking energy: -136.053 Base-Backbone interact. energy: 6.510 local terms energy: -140.253549 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -535.711546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.711546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.558397 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.002 local terms energy: -138.622538 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -47.985 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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -452.546812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.546812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.461417 (E_RNA) where: Base-Base interactions energy: -355.332 where: short stacking energy: -127.272 Base-Backbone interact. energy: -0.102 local terms energy: -101.483803 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -466.611110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.611110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.115643 (E_RNA) where: Base-Base interactions energy: -352.581 where: short stacking energy: -134.344 Base-Backbone interact. energy: 0.663 local terms energy: -122.197085 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -587.463609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.670938 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.001 local terms energy: -165.704794 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -583.318397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.318397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.675895 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.006 local terms energy: -161.340720 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -587.900743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.900743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.286858 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.001 local terms energy: -164.988348 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.562 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: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -575.663326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.663326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.780001 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.001 local terms energy: -159.272206 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -560.505728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.505728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.104248 (E_RNA) where: Base-Base interactions energy: -402.717 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.001 local terms energy: -158.386530 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.245 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: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -557.106213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.106213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.701742 (E_RNA) where: Base-Base interactions energy: -401.896 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.012 local terms energy: -156.497271 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -539.074265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.074265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.264893 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.050 local terms energy: -148.014413 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -46.477 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: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -516.954091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.954091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.209171 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -142.289 Base-Backbone interact. energy: -0.961 local terms energy: -126.017233 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -475.934284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.934284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.880905 (E_RNA) where: Base-Base interactions energy: -354.510 where: short stacking energy: -121.076 Base-Backbone interact. energy: -0.499 local terms energy: -122.871698 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -37.566 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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -492.154694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.154694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.489430 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -135.950 Base-Backbone interact. energy: 1.920 local terms energy: -123.071375 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -604.179981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.179981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.606799 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.001 local terms energy: -175.308048 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -51.286 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -583.742052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.742052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.864011 (E_RNA) where: Base-Base interactions energy: -418.311 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.012 local terms energy: -165.541172 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -50.834 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: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -575.102051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.102051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245153 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.001 local terms energy: -149.331267 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -570.173563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786344 (E_RNA) where: Base-Base interactions energy: -414.774 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.579 local terms energy: -155.433719 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.248 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: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -557.874646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.874646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213959 (E_RNA) where: Base-Base interactions energy: -413.425 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.001 local terms energy: -144.787559 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -554.291644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.291644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.607629 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.001 local terms energy: -144.728630 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -544.847305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.847305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.434669 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.001 local terms energy: -146.062701 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -501.792946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.792946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.256734 (E_RNA) where: Base-Base interactions energy: -369.939 where: short stacking energy: -144.956 Base-Backbone interact. energy: -1.347 local terms energy: -135.970739 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -467.336441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.336441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.649017 (E_RNA) where: Base-Base interactions energy: -342.210 where: short stacking energy: -122.491 Base-Backbone interact. energy: 2.449 local terms energy: -130.888593 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -493.304420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.304420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.762709 (E_RNA) where: Base-Base interactions energy: -371.750 where: short stacking energy: -143.064 Base-Backbone interact. energy: 1.051 local terms energy: -125.260700 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -597.217624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.217624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.485803 (E_RNA) where: Base-Base interactions energy: -431.803 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.000 local terms energy: -165.682152 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -584.432201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609740 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.049 local terms energy: -158.945296 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -573.620386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.620386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279467 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.001 local terms energy: -156.993616 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -580.076886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.076886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631847 (E_RNA) where: Base-Base interactions energy: -420.198 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.002 local terms energy: -160.432020 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -572.982291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.982291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184944 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.000 local terms energy: -150.302926 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -550.987072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.987072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.224870 (E_RNA) where: Base-Base interactions energy: -398.748 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.001 local terms energy: -152.476107 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -48.726 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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -551.131195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.131195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.447485 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.127 local terms energy: -151.500741 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -493.375872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.375872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.745983 (E_RNA) where: Base-Base interactions energy: -368.401 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.104 local terms energy: -126.241070 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -485.718971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.696998 (E_RNA) where: Base-Base interactions energy: -364.628 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.861 local terms energy: -121.208305 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -450.394703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.394703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.303097 (E_RNA) where: Base-Base interactions energy: -337.931 where: short stacking energy: -123.270 Base-Backbone interact. energy: -0.298 local terms energy: -114.073423 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -594.514567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.737160 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.004 local terms energy: -163.740111 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -49.200 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: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -585.867334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.867334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.238111 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.240 local terms energy: -162.542589 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.385 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: 281 Temperature: 1.000000 Total energy: -579.162913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.162913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.508808 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.000 local terms energy: -157.843886 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -51.130 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: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -581.069373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.069373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.393048 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.002 local terms energy: -160.425733 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -565.451374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.451374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602403 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.165 local terms energy: -146.296212 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -553.916998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.916998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.074813 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.059 local terms energy: -152.279965 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -49.193 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -556.396423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.396423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.995796 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.003 local terms energy: -155.346745 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -515.777213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.777213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.615467 (E_RNA) where: Base-Base interactions energy: -382.677 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.086 local terms energy: -135.852802 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -477.293414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.293414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.651770 (E_RNA) where: Base-Base interactions energy: -350.970 where: short stacking energy: -130.272 Base-Backbone interact. energy: -0.490 local terms energy: -127.191942 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -446.506275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.506275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.816843 (E_RNA) where: Base-Base interactions energy: -325.456 where: short stacking energy: -123.423 Base-Backbone interact. energy: -0.298 local terms energy: -127.063192 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -592.905262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.963128 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.001 local terms energy: -171.005711 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -582.456018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.610381 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.003 local terms energy: -160.971998 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -579.615278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.615278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.796076 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.213 local terms energy: -156.639950 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -573.404148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.404148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728391 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.003 local terms energy: -159.770137 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -51.364 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -556.563888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224592 (E_RNA) where: Base-Base interactions energy: -405.314 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.544 local terms energy: -151.367189 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -48.152 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: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -554.992126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.992126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.294295 (E_RNA) where: Base-Base interactions energy: -406.764 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.293 local terms energy: -148.237615 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -49.033 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -544.876470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.876470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.122487 (E_RNA) where: Base-Base interactions energy: -400.359 where: short stacking energy: -148.220 Base-Backbone interact. energy: 0.540 local terms energy: -145.303415 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -47.428 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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -506.671791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.671791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.837665 (E_RNA) where: Base-Base interactions energy: -371.826 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.361 local terms energy: -136.651416 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -463.865866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.865866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.227293 (E_RNA) where: Base-Base interactions energy: -341.867 where: short stacking energy: -114.464 Base-Backbone interact. energy: -1.715 local terms energy: -123.644662 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -472.753096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.753096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.412467 (E_RNA) where: Base-Base interactions energy: -350.819 where: short stacking energy: -135.571 Base-Backbone interact. energy: 0.094 local terms energy: -125.688119 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -598.317742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.317742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646802 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.042 local terms energy: -167.841628 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -582.576815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.576815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.932879 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.042 local terms energy: -160.716706 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -578.206967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.545339 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.002 local terms energy: -163.438363 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -571.169907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.169907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.266118 (E_RNA) where: Base-Base interactions energy: -418.923 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.001 local terms energy: -152.821490 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -570.866802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.866802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576035 (E_RNA) where: Base-Base interactions energy: -410.041 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.160 local terms energy: -161.374698 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -53.546 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -563.117091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.117091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566570 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.156 local terms energy: -156.372694 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -552.774349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.774349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.141062 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -148.784 Base-Backbone interact. energy: -0.284 local terms energy: -152.096223 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.175 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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -497.619496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.619496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.701737 (E_RNA) where: Base-Base interactions energy: -368.044 where: short stacking energy: -140.828 Base-Backbone interact. energy: 0.253 local terms energy: -130.911147 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -477.519537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.519537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.855114 (E_RNA) where: Base-Base interactions energy: -359.632 where: short stacking energy: -130.054 Base-Backbone interact. energy: -0.647 local terms energy: -119.576589 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -34.336 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -477.143632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.143632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.378082 (E_RNA) where: Base-Base interactions energy: -350.438 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.358 local terms energy: -127.581698 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -589.627696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339121 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.157 local terms energy: -164.477938 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -585.614915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.614915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100867 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.008 local terms energy: -164.050153 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -579.800356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.800356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968045 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.005 local terms energy: -152.425522 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -561.050254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.050254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.668603 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.004 local terms energy: -140.348557 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -562.743846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.743846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885674 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.001 local terms energy: -145.933981 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -566.143393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.143393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.361254 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.045 local terms energy: -145.062880 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -518.808434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.808434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.962154 (E_RNA) where: Base-Base interactions energy: -385.103 where: short stacking energy: -147.753 Base-Backbone interact. energy: 0.075 local terms energy: -135.933752 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -534.803301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.803301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.701891 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.016 local terms energy: -141.174430 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -481.456686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.456686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.128784 (E_RNA) where: Base-Base interactions energy: -364.710 where: short stacking energy: -132.007 Base-Backbone interact. energy: 2.250 local terms energy: -120.668774 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -457.144069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.144069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.259695 (E_RNA) where: Base-Base interactions energy: -342.551 where: short stacking energy: -121.364 Base-Backbone interact. energy: 2.226 local terms energy: -120.934522 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -589.263393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.263393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346997 (E_RNA) where: Base-Base interactions energy: -421.241 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.001 local terms energy: -168.105258 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -580.750607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.061577 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.004 local terms energy: -165.034085 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.831 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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -578.162340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.162340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564010 (E_RNA) where: Base-Base interactions energy: -415.735 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.005 local terms energy: -163.806496 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -575.282743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.282743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.823460 (E_RNA) where: Base-Base interactions energy: -423.870 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.010 local terms energy: -151.943514 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -564.950829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.950829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.991854 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.004 local terms energy: -147.772974 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -567.184885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.184885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297417 (E_RNA) where: Base-Base interactions energy: -408.744 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.003 local terms energy: -158.550663 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.441 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: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -517.122644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.122644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.399090 (E_RNA) where: Base-Base interactions energy: -385.465 where: short stacking energy: -148.162 Base-Backbone interact. energy: 3.178 local terms energy: -136.112300 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -44.907 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: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -540.636684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.636684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.732451 (E_RNA) where: Base-Base interactions energy: -397.173 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.069 local terms energy: -144.687165 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -494.673907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.673907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.946788 (E_RNA) where: Base-Base interactions energy: -378.154 where: short stacking energy: -141.248 Base-Backbone interact. energy: -0.148 local terms energy: -118.364126 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -449.482830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.482830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.431817 (E_RNA) where: Base-Base interactions energy: -335.227 where: short stacking energy: -121.494 Base-Backbone interact. energy: 0.781 local terms energy: -118.986524 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -36.823 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: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -589.476255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.784766 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.471 local terms energy: -170.595035 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -49.884 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: 286 Temperature: 0.950000 Total energy: -590.058725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.177131 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.001 local terms energy: -162.373847 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -573.275535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.275535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514371 (E_RNA) where: Base-Base interactions energy: -413.855 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.002 local terms energy: -159.658000 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -565.779284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.845792 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.002 local terms energy: -154.557950 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -571.993245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.993245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038739 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.003 local terms energy: -150.261014 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.675 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: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -568.524392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.524392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.801718 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.000 local terms energy: -146.448856 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -546.598889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.598889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.908214 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -150.413 Base-Backbone interact. energy: 0.106 local terms energy: -140.280585 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -502.567398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.567398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.110120 (E_RNA) where: Base-Base interactions energy: -377.639 where: short stacking energy: -134.328 Base-Backbone interact. energy: 3.158 local terms energy: -128.628708 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -503.929608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.929608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.329587 (E_RNA) where: Base-Base interactions energy: -383.469 where: short stacking energy: -141.723 Base-Backbone interact. energy: 0.011 local terms energy: -121.408260 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -457.929783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.929783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.576804 (E_RNA) where: Base-Base interactions energy: -344.108 where: short stacking energy: -128.234 Base-Backbone interact. energy: 0.023 local terms energy: -116.492473 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -37.295 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -587.179212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.179212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.405236 (E_RNA) where: Base-Base interactions energy: -422.876 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.002 local terms energy: -164.527532 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -584.546203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.546203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.798599 (E_RNA) where: Base-Base interactions energy: -420.234 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.001 local terms energy: -165.732600 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -576.783926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.783926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.975261 (E_RNA) where: Base-Base interactions energy: -414.067 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.042 local terms energy: -163.866673 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -572.186524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.186524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.375872 (E_RNA) where: Base-Base interactions energy: -423.062 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.000 local terms energy: -149.533463 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -563.604494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.604494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.791886 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.000 local terms energy: -140.509193 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.187 (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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -556.557702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.557702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.022472 (E_RNA) where: Base-Base interactions energy: -403.582 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.001 local terms energy: -153.438977 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -48.015 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -555.514666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.514666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.951499 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.280 local terms energy: -143.621964 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -501.870920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.870920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.946798 (E_RNA) where: Base-Base interactions energy: -384.040 where: short stacking energy: -144.784 Base-Backbone interact. energy: 1.730 local terms energy: -120.637645 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -507.840364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.840364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.259968 (E_RNA) where: Base-Base interactions energy: -378.282 where: short stacking energy: -135.939 Base-Backbone interact. energy: 1.319 local terms energy: -131.849156 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -467.844309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.844309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.058074 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -128.102 Base-Backbone interact. energy: 2.306 local terms energy: -109.579510 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -10.167 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -582.992019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.247643 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.003 local terms energy: -162.205731 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -584.486818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.486818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.741410 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.003 local terms energy: -161.563571 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -574.351798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.351798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.618980 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.046 local terms energy: -155.780990 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.117 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -578.245647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.245647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.828742 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -157.784 Base-Backbone interact. energy: 0.656 local terms energy: -161.355609 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -567.981346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.981346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859804 (E_RNA) where: Base-Base interactions energy: -408.621 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.002 local terms energy: -160.236227 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -539.095921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.095921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.793547 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -144.926 Base-Backbone interact. energy: -0.001 local terms energy: -145.162518 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -509.932778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.932778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.456722 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -141.999 Base-Backbone interact. energy: 0.691 local terms energy: -133.228802 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -43.365 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: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -544.058859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.058859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.888704 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.029 local terms energy: -141.130270 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -47.747 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: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -518.410946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.410946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.349775 (E_RNA) where: Base-Base interactions energy: -388.254 where: short stacking energy: -143.638 Base-Backbone interact. energy: -0.394 local terms energy: -130.701699 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -41.319 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: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -461.203234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.203234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.177880 (E_RNA) where: Base-Base interactions energy: -349.179 where: short stacking energy: -123.353 Base-Backbone interact. energy: 1.340 local terms energy: -116.338652 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -585.420419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.420419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652254 (E_RNA) where: Base-Base interactions energy: -426.703 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.003 local terms energy: -160.893061 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -589.133767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.133767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.407875 (E_RNA) where: Base-Base interactions energy: -423.810 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.005 local terms energy: -165.684743 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -579.984596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.984596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.566272 (E_RNA) where: Base-Base interactions energy: -426.199 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.001 local terms energy: -154.366402 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -567.579120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.579120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.951110 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.042 local terms energy: -156.712928 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -48.252 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -569.061404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.061404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.377357 (E_RNA) where: Base-Base interactions energy: -415.751 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.006 local terms energy: -154.215875 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -502.601781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.601781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.008771 (E_RNA) where: Base-Base interactions energy: -368.884 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.568 local terms energy: -136.557324 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -539.139586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.139586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.484578 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.003 local terms energy: -132.498158 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -533.381684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.381684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.850757 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -147.739 Base-Backbone interact. energy: -0.255 local terms energy: -134.255226 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -539.536874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.536874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.071874 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -142.611 Base-Backbone interact. energy: -0.157 local terms energy: -146.628233 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -466.326426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.326426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.441747 (E_RNA) where: Base-Base interactions energy: -353.889 where: short stacking energy: -126.397 Base-Backbone interact. energy: -0.591 local terms energy: -120.961540 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 9.115 (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: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -587.457117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.457117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.841312 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.156 local terms energy: -164.611954 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -580.321028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.321028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.678097 (E_RNA) where: Base-Base interactions energy: -417.417 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.001 local terms energy: -163.313716 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -581.030817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.030817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.281983 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.002 local terms energy: -160.387287 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -560.448071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.448071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.767359 (E_RNA) where: Base-Base interactions energy: -409.841 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.006 local terms energy: -150.921005 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -46.057 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -570.280475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.280475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.844730 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.000 local terms energy: -160.339594 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -499.580376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.580376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.281643 (E_RNA) where: Base-Base interactions energy: -350.629 where: short stacking energy: -135.362 Base-Backbone interact. energy: 0.481 local terms energy: -153.133869 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 3.701 (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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -540.377167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.377167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.525875 (E_RNA) where: Base-Base interactions energy: -402.273 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.025 local terms energy: -138.228019 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -46.542 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: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -528.105617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.105617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.070293 (E_RNA) where: Base-Base interactions energy: -386.768 where: short stacking energy: -143.013 Base-Backbone interact. energy: 0.359 local terms energy: -143.555354 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -530.331767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.331767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.748558 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -141.862 Base-Backbone interact. energy: -0.017 local terms energy: -134.020698 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -49.809 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: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -472.653323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.653323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.196957 (E_RNA) where: Base-Base interactions energy: -340.758 where: short stacking energy: -122.131 Base-Backbone interact. energy: 3.870 local terms energy: -137.309331 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -588.054473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.054473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.199119 (E_RNA) where: Base-Base interactions energy: -431.321 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.129 local terms energy: -156.749121 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.375 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: 291 Temperature: 0.950000 Total energy: -579.153594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.153594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.447974 (E_RNA) where: Base-Base interactions energy: -423.953 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.004 local terms energy: -155.490889 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -571.751548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.751548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.093217 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.001 local terms energy: -150.926188 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -568.167261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.167261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.310755 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.002 local terms energy: -157.426316 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.709 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: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -560.818410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.818410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437507 (E_RNA) where: Base-Base interactions energy: -415.748 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.009 local terms energy: -145.680480 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -560.417132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.417132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.021001 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.000 local terms energy: -154.710660 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -489.228038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.228038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.506788 (E_RNA) where: Base-Base interactions energy: -361.441 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.247 local terms energy: -129.818856 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -42.158 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: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -547.264483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.264483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.625731 (E_RNA) where: Base-Base interactions energy: -391.164 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.753 local terms energy: -155.709394 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.983 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: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -519.379043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.379043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.860368 (E_RNA) where: Base-Base interactions energy: -382.936 where: short stacking energy: -142.856 Base-Backbone interact. energy: -0.049 local terms energy: -137.755932 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.481 (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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -454.157601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.157601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.267177 (E_RNA) where: Base-Base interactions energy: -341.240 where: short stacking energy: -113.768 Base-Backbone interact. energy: 4.087 local terms energy: -123.114964 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -605.866069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.866069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.002956 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.001 local terms energy: -167.362940 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.005 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: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -592.424447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.424447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514575 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.052 local terms energy: -176.596149 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -566.664150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.664150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.044477 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.001 local terms energy: -148.214572 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -567.604751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.604751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791809 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.001 local terms energy: -154.282895 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.002 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: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -567.489392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.489392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.668851 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.268 local terms energy: -152.302214 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -549.589076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.589076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.117488 (E_RNA) where: Base-Base interactions energy: -407.807 where: short stacking energy: -148.318 Base-Backbone interact. energy: -0.004 local terms energy: -142.306637 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -47.417 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: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -534.771024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.771024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.293903 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.023 local terms energy: -138.080947 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -45.014 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -555.057504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.057504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719150 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.015 local terms energy: -148.637700 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -462.938863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.938863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.620310 (E_RNA) where: Base-Base interactions energy: -343.112 where: short stacking energy: -127.355 Base-Backbone interact. energy: -0.629 local terms energy: -122.879438 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -497.700600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.700600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.257196 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -139.275 Base-Backbone interact. energy: 1.950 local terms energy: -129.296381 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -40.549 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -593.071928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.071928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.320954 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.003 local terms energy: -170.444825 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -584.422479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.823946 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.001 local terms energy: -159.747001 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -577.587810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.587810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.751688 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.001 local terms energy: -147.707020 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -573.244828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.697651 (E_RNA) where: Base-Base interactions energy: -416.377 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.000 local terms energy: -158.072607 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -557.072380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.072380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.354702 (E_RNA) where: Base-Base interactions energy: -408.795 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.038 local terms energy: -149.958002 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -551.123580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.123580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.756187 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.009 local terms energy: -146.908331 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -48.251 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: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -542.157558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.360234 (E_RNA) where: Base-Base interactions energy: -395.650 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.001 local terms energy: -146.709780 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -49.252 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: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -480.298019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.298019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.137456 (E_RNA) where: Base-Base interactions energy: -352.230 where: short stacking energy: -127.962 Base-Backbone interact. energy: -0.230 local terms energy: -133.677605 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 5.839 (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: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -522.677097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.677097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.440302 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.630 local terms energy: -140.039729 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -48.250 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: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -500.767370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.767370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.083028 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -139.864 Base-Backbone interact. energy: -0.259 local terms energy: -118.523233 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -40.808 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: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -588.466880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.466880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.014181 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.001 local terms energy: -165.864601 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.591 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: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -585.035009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.035009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.223524 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.048 local terms energy: -161.267946 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -585.225576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.573960 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.001 local terms energy: -165.690772 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -576.591475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.591475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.882791 (E_RNA) where: Base-Base interactions energy: -427.859 where: short stacking energy: -166.037 Base-Backbone interact. energy: 0.256 local terms energy: -149.280135 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -546.760490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.760490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.237789 (E_RNA) where: Base-Base interactions energy: -408.727 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.001 local terms energy: -138.509778 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -560.815717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.815717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.111541 (E_RNA) where: Base-Base interactions energy: -410.466 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.011 local terms energy: -150.634869 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -47.836 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: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -533.256995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.911515 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -146.187 Base-Backbone interact. energy: 0.390 local terms energy: -148.875075 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -45.774 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: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -487.248185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.248185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.974420 (E_RNA) where: Base-Base interactions energy: -357.473 where: short stacking energy: -122.750 Base-Backbone interact. energy: 1.264 local terms energy: -134.766119 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -523.979341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.979341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.801631 (E_RNA) where: Base-Base interactions energy: -395.697 where: short stacking energy: -148.954 Base-Backbone interact. energy: 0.153 local terms energy: -129.257634 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -532.849043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.849043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.348497 (E_RNA) where: Base-Base interactions energy: -392.969 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.020 local terms energy: -140.358766 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -587.523430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.523430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.804328 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.000 local terms energy: -160.416063 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -577.339564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.339564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332579 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.003 local terms energy: -158.286152 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.162 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: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -581.933353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.933353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079076 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.004 local terms energy: -157.119979 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -569.076517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.309143 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.000 local terms energy: -150.155119 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -559.499952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.499952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.805067 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.127 local terms energy: -157.254176 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -48.365 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: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -545.394853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.394853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.542489 (E_RNA) where: Base-Base interactions energy: -393.794 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.074 local terms energy: -152.674876 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -553.360913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.360913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.482910 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.018 local terms energy: -146.549198 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.025 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: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -517.233152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.233152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.008347 (E_RNA) where: Base-Base interactions energy: -389.563 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.855 local terms energy: -127.590413 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -40.502 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: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -476.397261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.397261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.571093 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -130.063 Base-Backbone interact. energy: -1.550 local terms energy: -115.842264 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -526.765264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.765264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.247234 (E_RNA) where: Base-Base interactions energy: -399.903 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.015 local terms energy: -127.329473 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -45.673 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -591.461505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.461505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873017 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.160 local terms energy: -167.634459 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -585.298447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.298447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408806 (E_RNA) where: Base-Base interactions energy: -427.270 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.621 local terms energy: -157.518039 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -573.612804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.725760 (E_RNA) where: Base-Base interactions energy: -414.061 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.006 local terms energy: -159.856227 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -572.489630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.489630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645529 (E_RNA) where: Base-Base interactions energy: -417.868 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.001 local terms energy: -155.337169 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -538.440555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.440555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.840049 (E_RNA) where: Base-Base interactions energy: -403.591 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.063 local terms energy: -135.186098 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -45.601 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: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -549.177733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.177733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.632123 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.002 local terms energy: -149.735814 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -531.919059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.919059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.867241 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.192 local terms energy: -143.381217 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -560.010543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.010543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.186698 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.337 local terms energy: -150.065833 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -47.521 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -533.864611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.864611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.132152 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.008 local terms energy: -143.153057 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -46.328 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: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -447.959964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.959964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.445090 (E_RNA) where: Base-Base interactions energy: -332.008 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.665 local terms energy: -120.772395 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -34.454 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -584.769055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.769055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.943211 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.122 local terms energy: -162.468735 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -601.955064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.955064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.421329 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.000 local terms energy: -165.271955 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -581.988061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.988061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.544013 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.019 local terms energy: -169.134820 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -578.998654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.998654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.150105 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.015 local terms energy: -157.364151 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -50.239 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: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -560.238662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.238662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.473751 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.149 local terms energy: -144.198216 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -541.614434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.614434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.271995 (E_RNA) where: Base-Base interactions energy: -411.276 where: short stacking energy: -155.151 Base-Backbone interact. energy: 0.126 local terms energy: -131.223194 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -537.606519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.606519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.412301 (E_RNA) where: Base-Base interactions energy: -382.142 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.022 local terms energy: -156.248386 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -546.990423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.990423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.586982 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.014 local terms energy: -146.106176 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.604 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -534.928526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.928526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.187325 (E_RNA) where: Base-Base interactions energy: -390.051 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.588 local terms energy: -144.548987 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.770 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: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -442.679473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.679473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.863533 (E_RNA) where: Base-Base interactions energy: -344.094 where: short stacking energy: -126.527 Base-Backbone interact. energy: -0.494 local terms energy: -105.274730 where: bonds (distance) C4'-P energy: -9.712 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -586.059827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.059827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207751 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.013 local terms energy: -157.780567 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -589.890631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.890631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262463 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.000 local terms energy: -164.433884 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.074 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: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -586.773781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.773781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304391 (E_RNA) where: Base-Base interactions energy: -430.345 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.001 local terms energy: -156.958491 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -47.836 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -566.397262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.397262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.771176 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.003 local terms energy: -149.746666 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -558.379774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.379774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.205307 (E_RNA) where: Base-Base interactions energy: -415.002 where: short stacking energy: -157.879 Base-Backbone interact. energy: 0.276 local terms energy: -144.736534 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -556.015206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.015206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.137390 (E_RNA) where: Base-Base interactions energy: -406.515 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.000 local terms energy: -149.622411 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.524 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: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -542.460934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.460934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799051 (E_RNA) where: Base-Base interactions energy: -403.704 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.003 local terms energy: -139.092114 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -47.930 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -539.684125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.684125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.450802 (E_RNA) where: Base-Base interactions energy: -384.759 where: short stacking energy: -145.490 Base-Backbone interact. energy: -0.000 local terms energy: -155.691234 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -532.278764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.278764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.193372 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.002 local terms energy: -134.858524 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -432.481720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.481720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.947445 (E_RNA) where: Base-Base interactions energy: -310.203 where: short stacking energy: -114.136 Base-Backbone interact. energy: -0.583 local terms energy: -128.160629 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -588.629327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.629327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.804266 (E_RNA) where: Base-Base interactions energy: -425.119 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.003 local terms energy: -163.682350 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.335 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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -581.371147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.371147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.641392 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -162.965 Base-Backbone interact. energy: 0.262 local terms energy: -151.481532 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -581.602604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.602604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769564 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.000 local terms energy: -158.594064 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.250 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: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -561.259658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.259658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.918585 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.498 local terms energy: -153.862506 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -565.644211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.644211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763601 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.005 local terms energy: -156.161075 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -550.242978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.242978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.893453 (E_RNA) where: Base-Base interactions energy: -404.043 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.000 local terms energy: -146.850272 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -547.747315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.747315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.497896 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.295 local terms energy: -146.196101 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -538.204995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.204995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.001651 (E_RNA) where: Base-Base interactions energy: -390.619 where: short stacking energy: -148.923 Base-Backbone interact. energy: -0.024 local terms energy: -148.359120 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -531.055566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.055566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.026384 (E_RNA) where: Base-Base interactions energy: -394.730 where: short stacking energy: -148.820 Base-Backbone interact. energy: -0.023 local terms energy: -137.273818 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -45.879 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: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -453.064560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.064560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.714986 (E_RNA) where: Base-Base interactions energy: -338.409 where: short stacking energy: -125.478 Base-Backbone interact. energy: -0.929 local terms energy: -121.376655 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -584.758702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.758702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.109163 (E_RNA) where: Base-Base interactions energy: -420.119 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.001 local terms energy: -164.988878 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -574.521797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.693205 (E_RNA) where: Base-Base interactions energy: -415.745 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.063 local terms energy: -158.885328 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.622 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: 300 Temperature: 1.000000 Total energy: -558.057544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.057544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.242032 (E_RNA) where: Base-Base interactions energy: -411.444 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.533 local terms energy: -146.264443 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -561.195425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.195425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.508285 (E_RNA) where: Base-Base interactions energy: -417.954 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.032 local terms energy: -143.522210 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -560.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450268 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.004 local terms energy: -148.230283 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -50.124 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: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -553.655838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.655838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.194745 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -148.930 Base-Backbone interact. energy: -0.001 local terms energy: -156.707874 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -562.164185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.164185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.332024 (E_RNA) where: Base-Base interactions energy: -410.757 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.165 local terms energy: -151.410142 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -50.754 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: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -558.716301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.716301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259217 (E_RNA) where: Base-Base interactions energy: -404.779 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.001 local terms energy: -154.479191 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -475.927372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.927372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.935242 (E_RNA) where: Base-Base interactions energy: -353.624 where: short stacking energy: -127.132 Base-Backbone interact. energy: -1.521 local terms energy: -124.789778 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 4.008 (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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -530.911957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.911957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.323029 (E_RNA) where: Base-Base interactions energy: -396.036 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.048 local terms energy: -135.239097 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -47.715 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -587.766591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.766591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929878 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.001 local terms energy: -161.456427 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -565.733243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.733243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.073413 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -152.687 Base-Backbone interact. energy: 0.620 local terms energy: -155.191482 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -574.375559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.375559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794716 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.002 local terms energy: -158.862779 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -566.839047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.839047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.215684 (E_RNA) where: Base-Base interactions energy: -405.302 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.688 local terms energy: -161.225718 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -561.102745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.102745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.432746 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.175 local terms energy: -146.863990 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -47.408 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -555.724202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.724202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.656816 (E_RNA) where: Base-Base interactions energy: -401.837 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.008 local terms energy: -155.011282 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -554.970933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.868302 (E_RNA) where: Base-Base interactions energy: -403.873 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.018 local terms energy: -151.977202 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.542 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: 301 Temperature: 1.250000 Total energy: -550.771115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.771115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.656679 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.000 local terms energy: -149.193748 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -481.753580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.753580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.641412 (E_RNA) where: Base-Base interactions energy: -348.773 where: short stacking energy: -126.689 Base-Backbone interact. energy: 0.581 local terms energy: -135.449808 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -538.029838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.029838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.352173 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.015 local terms energy: -145.701431 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.990 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: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -595.499299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.499299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.792755 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.006 local terms energy: -166.867256 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -570.569029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.569029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.913867 (E_RNA) where: Base-Base interactions energy: -417.735 where: short stacking energy: -149.907 Base-Backbone interact. energy: 2.097 local terms energy: -155.275655 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -44.627 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -566.835494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.835494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.058025 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.012 local terms energy: -149.320854 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -567.915401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.915401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448237 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.049 local terms energy: -145.236005 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -575.998464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.998464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.735994 (E_RNA) where: Base-Base interactions energy: -415.807 where: short stacking energy: -166.198 Base-Backbone interact. energy: 0.214 local terms energy: -161.143717 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -51.711 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -552.345760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.573318 (E_RNA) where: Base-Base interactions energy: -405.597 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.002 local terms energy: -146.975088 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -50.341 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: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -549.119236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.119236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.441849 (E_RNA) where: Base-Base interactions energy: -410.411 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.107 local terms energy: -140.357893 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -537.444149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.444149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.756275 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.003 local terms energy: -142.015844 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -544.424328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.424328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.061789 (E_RNA) where: Base-Base interactions energy: -398.846 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.003 local terms energy: -146.212426 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.502 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: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -493.398820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.398820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.049671 (E_RNA) where: Base-Base interactions energy: -369.952 where: short stacking energy: -128.277 Base-Backbone interact. energy: -1.044 local terms energy: -126.053691 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -591.638013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.638013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261837 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.000 local terms energy: -165.824522 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -571.982371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.982371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.529963 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -154.341 Base-Backbone interact. energy: 0.707 local terms energy: -156.566410 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -583.140287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.140287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.316495 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.043 local terms energy: -160.122065 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -579.114782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.114782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342615 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.003 local terms energy: -161.802808 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -561.410913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.410913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686652 (E_RNA) where: Base-Base interactions energy: -416.778 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.004 local terms energy: -144.904299 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -48.235 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: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -557.017465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.017465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.653071 (E_RNA) where: Base-Base interactions energy: -403.243 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.047 local terms energy: -154.363503 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -537.521534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.521534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.115120 (E_RNA) where: Base-Base interactions energy: -399.474 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.004 local terms energy: -139.114220 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -549.471170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.471170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.984223 (E_RNA) where: Base-Base interactions energy: -405.537 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.003 local terms energy: -144.444495 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.351 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -525.349769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.349769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.875010 (E_RNA) where: Base-Base interactions energy: -383.033 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.002 local terms energy: -142.839471 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -467.424532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.424532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.031255 (E_RNA) where: Base-Base interactions energy: -343.871 where: short stacking energy: -125.091 Base-Backbone interact. energy: -0.107 local terms energy: -129.053163 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 5.607 (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: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -595.175236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.175236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.218339 (E_RNA) where: Base-Base interactions energy: -434.002 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.001 local terms energy: -161.214782 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -571.770394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.770394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.475167 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -154.611 Base-Backbone interact. energy: 0.065 local terms energy: -161.957293 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -576.497553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787978 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -162.156 Base-Backbone interact. energy: 0.032 local terms energy: -156.132999 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -580.947163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.947163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247398 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.001 local terms energy: -161.579196 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -49.439 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -576.301377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.301377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.930446 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.041 local terms energy: -157.969304 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -562.581461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.581461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.919973 (E_RNA) where: Base-Base interactions energy: -410.106 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.044 local terms energy: -152.769675 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -544.477152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.477152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.942749 (E_RNA) where: Base-Base interactions energy: -403.842 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.212 local terms energy: -140.888538 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -542.027774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.027774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.712241 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.591 local terms energy: -146.867869 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -46.699 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: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -533.328312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.328312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.681450 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.004 local terms energy: -143.896254 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -474.419919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.419919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.081567 (E_RNA) where: Base-Base interactions energy: -349.082 where: short stacking energy: -119.827 Base-Backbone interact. energy: 0.006 local terms energy: -129.005553 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -592.577069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.577069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409273 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.001 local terms energy: -165.862862 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -584.726277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.726277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.089504 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.008 local terms energy: -159.948529 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -567.474937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.474937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.769455 (E_RNA) where: Base-Base interactions energy: -410.898 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.243 local terms energy: -158.053021 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -567.738185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.738185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.256827 (E_RNA) where: Base-Base interactions energy: -413.794 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.001 local terms energy: -154.462138 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -562.987055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.987055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.297392 (E_RNA) where: Base-Base interactions energy: -411.437 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.217 local terms energy: -151.643500 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -562.514916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.514916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.886800 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.028 local terms energy: -150.843348 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -560.272419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.272419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.851956 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.122 local terms energy: -156.139327 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -47.149 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: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -558.249332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.548335 (E_RNA) where: Base-Base interactions energy: -410.144 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.008 local terms energy: -150.160086 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -540.312374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.312374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.497337 (E_RNA) where: Base-Base interactions energy: -399.104 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.006 local terms energy: -141.386745 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -50.112 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: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -460.450316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.450316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.043925 (E_RNA) where: Base-Base interactions energy: -351.281 where: short stacking energy: -128.940 Base-Backbone interact. energy: 0.420 local terms energy: -113.182970 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -593.678238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.261527 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.000 local terms energy: -167.813372 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -588.595094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.595094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.845600 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.238 local terms energy: -168.368408 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -561.995992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.995992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.276557 (E_RNA) where: Base-Base interactions energy: -415.894 where: short stacking energy: -153.330 Base-Backbone interact. energy: 4.726 local terms energy: -151.108971 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -41.507 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -575.278918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.278918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.578780 (E_RNA) where: Base-Base interactions energy: -418.594 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.063 local terms energy: -156.921561 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -47.062 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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -565.738347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.738347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.671584 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -160.088 Base-Backbone interact. energy: 0.155 local terms energy: -153.097056 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -554.172146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.172146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.494130 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -151.555 Base-Backbone interact. energy: 0.058 local terms energy: -148.074480 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.741 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -559.261111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.261111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.747652 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.008 local terms energy: -151.389925 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -51.894 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -542.364824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.364824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.216556 (E_RNA) where: Base-Base interactions energy: -401.690 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.005 local terms energy: -141.522410 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -460.131414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.131414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.528633 (E_RNA) where: Base-Base interactions energy: -350.422 where: short stacking energy: -128.028 Base-Backbone interact. energy: -0.901 local terms energy: -114.205073 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -35.376 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: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -539.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.363983 (E_RNA) where: Base-Base interactions energy: -403.250 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.001 local terms energy: -137.112909 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -591.088019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.088019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373297 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.000 local terms energy: -166.942997 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -49.472 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: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -588.426197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743592 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.240 local terms energy: -162.125300 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -558.978083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.978083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.920851 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.045 local terms energy: -144.447361 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -566.022161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.022161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181160 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.007 local terms energy: -149.248355 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.581 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -570.369823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597689 (E_RNA) where: Base-Base interactions energy: -406.008 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.222 local terms energy: -164.368291 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.742 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: 307 Temperature: 1.150000 Total energy: -569.217413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.217413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.561810 (E_RNA) where: Base-Base interactions energy: -404.866 where: short stacking energy: -149.959 Base-Backbone interact. energy: -0.005 local terms energy: -164.690236 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.248 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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -548.002059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.002059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.253034 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -148.687 Base-Backbone interact. energy: 0.499 local terms energy: -148.692101 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -533.402064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.402064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.524638 (E_RNA) where: Base-Base interactions energy: -398.161 where: short stacking energy: -146.356 Base-Backbone interact. energy: -0.003 local terms energy: -135.359993 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -46.186 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: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -491.142576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.142576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.806939 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -123.033 Base-Backbone interact. energy: -2.201 local terms energy: -133.472427 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -39.944 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: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -538.346951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.346951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.810083 (E_RNA) where: Base-Base interactions energy: -402.822 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.022 local terms energy: -135.966357 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -49.983 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -589.402563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.402563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.567628 (E_RNA) where: Base-Base interactions energy: -425.322 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.042 local terms energy: -164.203010 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -53.346 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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -589.763289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.763289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.022491 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.002 local terms energy: -169.067039 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -48.922 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -578.228635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.228635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.451929 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.001 local terms energy: -150.630203 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -562.488906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.488906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.488560 (E_RNA) where: Base-Base interactions energy: -412.208 where: short stacking energy: -154.257 Base-Backbone interact. energy: 2.241 local terms energy: -153.521410 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -568.859692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003449 (E_RNA) where: Base-Base interactions energy: -415.975 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.004 local terms energy: -153.024583 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -51.400 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: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -552.047155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.047155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.648424 (E_RNA) where: Base-Base interactions energy: -398.251 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.001 local terms energy: -154.395793 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -48.988 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: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -554.986298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.986298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.342945 (E_RNA) where: Base-Base interactions energy: -404.901 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.000 local terms energy: -151.149653 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -539.719859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.719859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.205251 (E_RNA) where: Base-Base interactions energy: -399.266 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.009 local terms energy: -140.930664 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -46.674 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: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -536.917187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.917187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.697412 (E_RNA) where: Base-Base interactions energy: -398.437 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.001 local terms energy: -140.781591 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -443.826624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.826624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.757660 (E_RNA) where: Base-Base interactions energy: -326.315 where: short stacking energy: -108.315 Base-Backbone interact. energy: -0.234 local terms energy: -121.208524 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -596.742382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.742382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.816495 (E_RNA) where: Base-Base interactions energy: -434.581 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.000 local terms energy: -162.234878 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -582.395976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.395976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.755133 (E_RNA) where: Base-Base interactions energy: -427.859 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.003 local terms energy: -154.892740 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -47.850 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -578.268018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757585 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.001 local terms energy: -159.400197 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -563.318290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.030919 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.001 local terms energy: -148.429667 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -543.507421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.507421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.886669 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -146.241 Base-Backbone interact. energy: 0.535 local terms energy: -137.163634 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -42.487 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: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -559.525883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.525883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.863990 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.284 local terms energy: -157.502174 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -52.238 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: 309 Temperature: 1.200000 Total energy: -556.000089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.000089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.246902 (E_RNA) where: Base-Base interactions energy: -403.370 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.004 local terms energy: -152.872813 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.155 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -550.121300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.121300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.624930 (E_RNA) where: Base-Base interactions energy: -404.709 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.005 local terms energy: -145.911107 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -48.528 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: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -513.342346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.342346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.865093 (E_RNA) where: Base-Base interactions energy: -378.317 where: short stacking energy: -131.371 Base-Backbone interact. energy: -0.057 local terms energy: -135.491360 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -42.658 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: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -437.418097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.418097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.145407 (E_RNA) where: Base-Base interactions energy: -335.991 where: short stacking energy: -118.681 Base-Backbone interact. energy: 1.177 local terms energy: -107.331643 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -594.677188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.677188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.814151 (E_RNA) where: Base-Base interactions energy: -426.722 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.044 local terms energy: -168.722767 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -578.200987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.260413 (E_RNA) where: Base-Base interactions energy: -414.108 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.006 local terms energy: -164.146446 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -576.634163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.634163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.887518 (E_RNA) where: Base-Base interactions energy: -422.435 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.002 local terms energy: -155.098618 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -576.559117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.559117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.885177 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.042 local terms energy: -160.399395 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -571.980877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.980877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.196970 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.000 local terms energy: -155.657121 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -537.254878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.254878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.712379 (E_RNA) where: Base-Base interactions energy: -400.694 where: short stacking energy: -144.791 Base-Backbone interact. energy: 1.388 local terms energy: -139.338185 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -550.586465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.586465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.815354 (E_RNA) where: Base-Base interactions energy: -419.326 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.003 local terms energy: -132.200862 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -536.546225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.546225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.911278 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.017 local terms energy: -130.957059 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -516.723671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.723671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.039725 (E_RNA) where: Base-Base interactions energy: -384.702 where: short stacking energy: -140.426 Base-Backbone interact. energy: -0.002 local terms energy: -132.335871 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -10.903 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -45.196 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: 310 Temperature: 1.350000 Total energy: -436.762759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.762759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.267423 (E_RNA) where: Base-Base interactions energy: -325.315 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.219 local terms energy: -116.733824 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -590.244984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.244984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.497518 (E_RNA) where: Base-Base interactions energy: -428.280 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.002 local terms energy: -162.321225 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.253 (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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -575.121490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.407918 (E_RNA) where: Base-Base interactions energy: -417.945 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.218 local terms energy: -157.245448 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -585.295178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.579328 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.001 local terms energy: -162.189340 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -574.248458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.248458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517688 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.001 local terms energy: -152.822037 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.260 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: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -561.842642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.842642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.428103 (E_RNA) where: Base-Base interactions energy: -402.340 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.001 local terms energy: -160.087495 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -48.335 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: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -560.147031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.147031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.595063 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.039 local terms energy: -155.098978 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -537.398764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.398764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.424237 (E_RNA) where: Base-Base interactions energy: -408.374 where: short stacking energy: -146.885 Base-Backbone interact. energy: -0.255 local terms energy: -129.794841 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -543.538094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.538094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.270429 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -157.680 Base-Backbone interact. energy: 0.855 local terms energy: -134.563931 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -528.203111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.203111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792584 (E_RNA) where: Base-Base interactions energy: -394.107 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.001 local terms energy: -134.683989 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -478.940136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.940136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.520570 (E_RNA) where: Base-Base interactions energy: -356.618 where: short stacking energy: -123.435 Base-Backbone interact. energy: 2.347 local terms energy: -129.249671 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -596.121462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.121462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.337091 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.001 local terms energy: -162.990268 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -589.085491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.085491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.226968 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.006 local terms energy: -162.790701 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -566.796407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.796407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.147384 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.003 local terms energy: -157.913782 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -50.151 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: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -561.293069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.293069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.763792 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -156.020 Base-Backbone interact. energy: -0.003 local terms energy: -159.437179 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -48.760 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: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -565.965481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.965481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.287033 (E_RNA) where: Base-Base interactions energy: -414.805 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.041 local terms energy: -151.481552 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -560.606258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.606258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.075737 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.056 local terms energy: -149.976962 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -550.956485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.956485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.494654 (E_RNA) where: Base-Base interactions energy: -411.599 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.015 local terms energy: -139.879905 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -515.617925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.617925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.550399 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -137.811 Base-Backbone interact. energy: 1.897 local terms energy: -140.271750 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -536.943276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.943276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.668936 (E_RNA) where: Base-Base interactions energy: -394.688 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.003 local terms energy: -142.977880 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -468.144611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.144611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.693117 (E_RNA) where: Base-Base interactions energy: -347.037 where: short stacking energy: -124.129 Base-Backbone interact. energy: -0.193 local terms energy: -125.463226 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -585.816284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.816284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.156508 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.001 local terms energy: -162.970816 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -590.242255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322131 (E_RNA) where: Base-Base interactions energy: -424.415 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.002 local terms energy: -165.904987 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -574.748835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.878204 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.002 local terms energy: -151.539053 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -564.183525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.183525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.657826 (E_RNA) where: Base-Base interactions energy: -413.568 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.010 local terms energy: -151.080108 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -45.869 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -562.295907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.295907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.632862 (E_RNA) where: Base-Base interactions energy: -405.135 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.030 local terms energy: -157.468273 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -45.370 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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -550.052476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.052476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.455299 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.002 local terms energy: -150.981436 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -547.729171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.729171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.952972 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.007 local terms energy: -145.442145 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -49.436 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -537.149883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.149883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.121213 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.003 local terms energy: -137.933599 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -515.467412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.467412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.058080 (E_RNA) where: Base-Base interactions energy: -388.550 where: short stacking energy: -137.076 Base-Backbone interact. energy: -0.214 local terms energy: -127.293652 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -38.817 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: 313 Temperature: 1.350000 Total energy: -478.419595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.419595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.806722 (E_RNA) where: Base-Base interactions energy: -347.607 where: short stacking energy: -126.795 Base-Backbone interact. energy: -1.001 local terms energy: -137.198598 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -594.196109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.196109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.284905 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.002 local terms energy: -165.813561 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -52.513 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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -586.455634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.455634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.834241 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.001 local terms energy: -158.226585 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.563 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: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -588.302130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.302130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625352 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.004 local terms energy: -161.433534 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -51.881 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: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -565.862081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217081 (E_RNA) where: Base-Base interactions energy: -407.514 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.014 local terms energy: -158.689863 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -50.270 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: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -567.568565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.568565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636154 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.001 local terms energy: -156.601339 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.719 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -569.919194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.919194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.228566 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.004 local terms energy: -157.266673 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -549.851871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.851871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944892 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.256 local terms energy: -130.642002 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -50.486 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -542.357496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.357496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.927539 (E_RNA) where: Base-Base interactions energy: -398.778 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.028 local terms energy: -144.121503 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -49.387 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: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -501.317589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.317589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.699504 (E_RNA) where: Base-Base interactions energy: -369.617 where: short stacking energy: -134.700 Base-Backbone interact. energy: 4.566 local terms energy: -136.648907 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -41.911 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: 314 Temperature: 1.350000 Total energy: -458.853978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.853978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.278136 (E_RNA) where: Base-Base interactions energy: -327.977 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.179 local terms energy: -135.122878 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -37.709 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: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -593.585726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.078285 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.002 local terms energy: -166.552650 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -593.172213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270264 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.001 local terms energy: -160.642472 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.901 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: 315 Temperature: 1.000000 Total energy: -571.456271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.456271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.607838 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.002 local terms energy: -147.845431 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -567.575044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.575044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.976866 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.001 local terms energy: -152.333539 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -563.520864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.520864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.194318 (E_RNA) where: Base-Base interactions energy: -403.650 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.282 local terms energy: -160.262180 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -573.132980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320744 (E_RNA) where: Base-Base interactions energy: -414.592 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.001 local terms energy: -159.721461 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -555.804438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.804438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.258947 (E_RNA) where: Base-Base interactions energy: -407.129 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.001 local terms energy: -149.129389 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -530.972327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.972327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.143668 (E_RNA) where: Base-Base interactions energy: -391.877 where: short stacking energy: -138.963 Base-Backbone interact. energy: -0.005 local terms energy: -139.334750 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -504.812644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.812644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.827079 (E_RNA) where: Base-Base interactions energy: -381.083 where: short stacking energy: -135.741 Base-Backbone interact. energy: -0.876 local terms energy: -123.868564 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -46.048 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: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -453.535058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.535058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.918383 (E_RNA) where: Base-Base interactions energy: -351.088 where: short stacking energy: -122.468 Base-Backbone interact. energy: 0.411 local terms energy: -109.606000 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -593.116383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.247164 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.000 local terms energy: -166.726375 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -583.315397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.315397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548970 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.008 local terms energy: -161.149925 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -50.323 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -578.871947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.251462 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.007 local terms energy: -156.508145 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -575.088455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.088455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.396214 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.002 local terms energy: -156.982012 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -571.730901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.014463 (E_RNA) where: Base-Base interactions energy: -426.514 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.049 local terms energy: -145.840819 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -557.290469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.290469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.791685 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.019 local terms energy: -153.950576 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -549.034903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.034903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.486477 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.007 local terms energy: -137.469353 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -46.408 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: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -540.029696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.029696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.987098 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.290 local terms energy: -143.137478 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -518.219658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.219658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.955885 (E_RNA) where: Base-Base interactions energy: -390.408 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.026 local terms energy: -128.521093 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -48.418 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: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -433.000984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.000984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.322294 (E_RNA) where: Base-Base interactions energy: -325.751 where: short stacking energy: -121.643 Base-Backbone interact. energy: 0.809 local terms energy: -112.379843 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -583.404402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.404402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756145 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.017 local terms energy: -158.890271 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -581.712373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.712373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.777614 (E_RNA) where: Base-Base interactions energy: -412.183 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.009 local terms energy: -169.725343 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -573.735994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.735994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.027659 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.002 local terms energy: -149.056397 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -46.940 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: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -578.610082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.610082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987949 (E_RNA) where: Base-Base interactions energy: -415.125 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.001 local terms energy: -163.861957 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -566.275628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.275628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.536635 (E_RNA) where: Base-Base interactions energy: -404.522 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.003 local terms energy: -162.567100 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -560.633902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.633902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.075897 (E_RNA) where: Base-Base interactions energy: -413.753 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.156 local terms energy: -147.166296 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -551.564775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.564775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.794582 (E_RNA) where: Base-Base interactions energy: -388.619 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.017 local terms energy: -163.158738 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -50.058 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -522.879225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.879225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.220219 (E_RNA) where: Base-Base interactions energy: -402.416 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.069 local terms energy: -120.735260 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -527.352291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.352291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.689469 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.011 local terms energy: -143.753361 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -48.515 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: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -424.059117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.059117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.502943 (E_RNA) where: Base-Base interactions energy: -326.233 where: short stacking energy: -106.714 Base-Backbone interact. energy: -1.229 local terms energy: -102.041110 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -591.352483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.352483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437808 (E_RNA) where: Base-Base interactions energy: -430.625 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.017 local terms energy: -160.796674 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.244 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -582.993339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.993339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.067609 (E_RNA) where: Base-Base interactions energy: -425.558 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.004 local terms energy: -157.505890 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.437 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -573.814345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.814345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.039808 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.041 local terms energy: -153.740848 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -568.023659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.023659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.259555 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.001 local terms energy: -148.784225 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -564.727358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.727358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.243617 (E_RNA) where: Base-Base interactions energy: -416.274 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.156 local terms energy: -148.813891 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -558.749277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.749277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.130975 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.003 local terms energy: -144.719225 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -546.856143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.856143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.084976 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.001 local terms energy: -130.644553 where: bonds (distance) C4'-P energy: -1.891 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.563 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: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -527.043016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.043016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.702138 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -144.165 Base-Backbone interact. energy: -0.006 local terms energy: -143.241901 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -518.965620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.965620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.524626 (E_RNA) where: Base-Base interactions energy: -383.798 where: short stacking energy: -143.640 Base-Backbone interact. energy: -0.240 local terms energy: -135.487056 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -48.749 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: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -418.417107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.417107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.257559 (E_RNA) where: Base-Base interactions energy: -313.915 where: short stacking energy: -109.696 Base-Backbone interact. energy: 3.768 local terms energy: -115.751602 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -589.768268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.768268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.998816 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.000 local terms energy: -167.893903 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -48.736 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -587.182208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.182208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.380458 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.005 local terms energy: -163.862186 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -50.931 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: 319 Temperature: 1.000000 Total energy: -568.582488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.582488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.032876 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.595 local terms energy: -155.932850 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -48.490 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -562.532535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.532535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.430724 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.158 local terms energy: -152.292900 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -51.253 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: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -564.996315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.996315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.420941 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.002 local terms energy: -150.523808 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -551.457322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.457322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.023808 (E_RNA) where: Base-Base interactions energy: -393.627 where: short stacking energy: -146.909 Base-Backbone interact. energy: 1.554 local terms energy: -159.951574 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -551.997542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.997542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.158907 (E_RNA) where: Base-Base interactions energy: -414.968 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.128 local terms energy: -137.335319 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -536.166391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.166391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.729654 (E_RNA) where: Base-Base interactions energy: -400.574 where: short stacking energy: -154.758 Base-Backbone interact. energy: -0.225 local terms energy: -135.931317 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -46.167 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: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -515.803741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.803741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.322155 (E_RNA) where: Base-Base interactions energy: -372.120 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.013 local terms energy: -144.189819 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -411.363750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.363750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.338229 (E_RNA) where: Base-Base interactions energy: -314.714 where: short stacking energy: -112.741 Base-Backbone interact. energy: -0.033 local terms energy: -106.016510 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -589.068327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.068327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.448266 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.241 local terms energy: -158.224142 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -582.629579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.629579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.097370 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.001 local terms energy: -164.292622 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -571.759252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.759252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.902782 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.001 local terms energy: -154.922164 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -559.878226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.878226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.067548 (E_RNA) where: Base-Base interactions energy: -419.808 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.024 local terms energy: -140.235239 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -46.797 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: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -555.651851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.651851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.200148 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.003 local terms energy: -144.050796 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -554.634187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.634187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.103921 (E_RNA) where: Base-Base interactions energy: -398.241 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.031 local terms energy: -157.951827 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -550.950469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.950469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.534185 (E_RNA) where: Base-Base interactions energy: -400.973 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.020 local terms energy: -150.541046 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -538.459084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.459084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834630 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.002 local terms energy: -141.826369 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -537.520125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.520125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.845965 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.002 local terms energy: -134.951420 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -50.741 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -430.135896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.135896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.350577 (E_RNA) where: Base-Base interactions energy: -325.325 where: short stacking energy: -113.611 Base-Backbone interact. energy: -0.220 local terms energy: -111.322227 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -590.747680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955609 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.003 local terms energy: -162.407781 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -583.354642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.354642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.681736 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.004 local terms energy: -163.394787 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -574.166767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.166767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.803068 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.180 local terms energy: -158.596194 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -564.163019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.163019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.356349 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.002 local terms energy: -150.264540 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -47.237 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -564.449234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.091701 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.001 local terms energy: -146.546921 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -556.818126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.818126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.206338 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.003 local terms energy: -137.666122 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -547.204446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.204446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.662368 (E_RNA) where: Base-Base interactions energy: -396.373 where: short stacking energy: -146.896 Base-Backbone interact. energy: -0.169 local terms energy: -151.120543 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.148 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -539.929532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.929532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.753301 (E_RNA) where: Base-Base interactions energy: -399.549 where: short stacking energy: -148.612 Base-Backbone interact. energy: -0.192 local terms energy: -141.013184 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -47.858 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: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -523.450907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.450907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.571365 (E_RNA) where: Base-Base interactions energy: -382.303 where: short stacking energy: -139.561 Base-Backbone interact. energy: -0.011 local terms energy: -141.257436 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -46.800 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: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -416.235560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.235560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.263277 (E_RNA) where: Base-Base interactions energy: -306.104 where: short stacking energy: -111.949 Base-Backbone interact. energy: -0.220 local terms energy: -123.938699 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 14.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -592.886371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.886371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.427970 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.003 local terms energy: -162.432667 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.063 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -582.902786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.902786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076901 (E_RNA) where: Base-Base interactions energy: -421.262 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.022 local terms energy: -161.793243 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -574.935079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.935079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.303747 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.006 local terms energy: -158.113586 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -52.073 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -575.539704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608623 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.001 local terms energy: -157.766038 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -554.685339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.746557 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.004 local terms energy: -146.779198 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -46.492 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -558.881068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.881068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.364128 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.000 local terms energy: -153.799509 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -543.957104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.957104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.752513 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.006 local terms energy: -149.366707 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -524.825849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.245522 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.009 local terms energy: -134.870957 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -534.456094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.456094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.196578 (E_RNA) where: Base-Base interactions energy: -392.592 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.006 local terms energy: -142.598223 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -46.628 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -409.340166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.340166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.432653 (E_RNA) where: Base-Base interactions energy: -307.920 where: short stacking energy: -109.344 Base-Backbone interact. energy: 1.477 local terms energy: -111.989640 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -591.897455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.897455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.148545 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.000 local terms energy: -164.217408 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -49.599 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: 323 Temperature: 0.950000 Total energy: -584.548865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.548865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.014267 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.001 local terms energy: -164.759352 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -570.890303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.890303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227235 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.249 local terms energy: -152.152748 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -576.917615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.917615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205775 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.001 local terms energy: -158.340533 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -569.822407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.822407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.284005 (E_RNA) where: Base-Base interactions energy: -420.303 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.244 local terms energy: -149.737391 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -560.961566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.961566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.108923 (E_RNA) where: Base-Base interactions energy: -403.568 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.006 local terms energy: -158.534266 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -544.748652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.748652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.692094 (E_RNA) where: Base-Base interactions energy: -407.144 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.246 local terms energy: -138.302207 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -530.944249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.944249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.035559 (E_RNA) where: Base-Base interactions energy: -388.748 where: short stacking energy: -140.468 Base-Backbone interact. energy: -0.008 local terms energy: -142.280320 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -49.166 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: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -533.044171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.044171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.806871 (E_RNA) where: Base-Base interactions energy: -391.906 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.007 local terms energy: -141.893931 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -46.903 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: 323 Temperature: 1.350000 Total energy: -406.647979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.647979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.108116 (E_RNA) where: Base-Base interactions energy: -301.042 where: short stacking energy: -104.878 Base-Backbone interact. energy: -1.050 local terms energy: -117.016542 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 12.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -585.854752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.854752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045604 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.002 local terms energy: -160.882075 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -48.969 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: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -587.202380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.202380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.324427 (E_RNA) where: Base-Base interactions energy: -425.136 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.001 local terms energy: -162.188147 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.934 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -571.350298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.350298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.148954 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.002 local terms energy: -154.053101 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.018 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: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -570.762693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.762693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.112317 (E_RNA) where: Base-Base interactions energy: -413.453 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.001 local terms energy: -157.658435 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -49.672 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -554.585053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.585053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.513243 (E_RNA) where: Base-Base interactions energy: -400.870 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.105 local terms energy: -154.538005 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -557.749828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.749828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.090195 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.007 local terms energy: -147.199799 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -539.565833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.565833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.748389 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -143.099 Base-Backbone interact. energy: -0.004 local terms energy: -147.523881 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -45.880 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -517.573138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.573138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.319705 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.361 local terms energy: -132.161615 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -530.507604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.507604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.324071 (E_RNA) where: Base-Base interactions energy: -379.461 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.075 local terms energy: -151.787493 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -46.797 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: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -414.947736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.947736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.459279 (E_RNA) where: Base-Base interactions energy: -307.626 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.754 local terms energy: -112.079302 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 5.512 (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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -586.157110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.157110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.427467 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.002 local terms energy: -164.299089 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -586.761079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.761079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.152694 (E_RNA) where: Base-Base interactions energy: -418.797 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.056 local terms energy: -168.299876 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -578.173983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.565057 (E_RNA) where: Base-Base interactions energy: -419.865 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.002 local terms energy: -158.698357 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -49.340 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: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -573.685293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.685293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002279 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.054 local terms energy: -158.432768 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -565.880280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.880280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.225937 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.166 local terms energy: -154.808668 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.150 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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -549.743944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.743944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.161079 (E_RNA) where: Base-Base interactions energy: -416.646 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.282 local terms energy: -133.233026 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -46.845 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -552.486345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.486345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.744228 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.122 local terms energy: -137.677280 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -50.581 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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -529.912149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.912149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.365215 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.012 local terms energy: -135.981104 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -528.153624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.153624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.532516 (E_RNA) where: Base-Base interactions energy: -402.425 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.010 local terms energy: -126.097411 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -445.717164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.717164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.989376 (E_RNA) where: Base-Base interactions energy: -331.953 where: short stacking energy: -123.940 Base-Backbone interact. energy: 0.858 local terms energy: -119.894210 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -583.990615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.990615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.043956 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.005 local terms energy: -166.432314 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -592.288250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.288250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.373882 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.001 local terms energy: -169.025509 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -576.610574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.610574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.655881 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.002 local terms energy: -151.729284 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -575.463210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.463210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795711 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.001 local terms energy: -152.377638 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.292 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: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -557.229395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.229395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.504374 (E_RNA) where: Base-Base interactions energy: -412.911 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.003 local terms energy: -144.589905 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -47.395 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: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -571.080678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.429240 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.001 local terms energy: -161.743795 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.988 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: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -550.338856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.338856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.314611 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.001 local terms energy: -150.905153 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -540.995452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.995452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.203150 (E_RNA) where: Base-Base interactions energy: -397.461 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.027 local terms energy: -146.506828 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -511.639556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.639556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.291198 (E_RNA) where: Base-Base interactions energy: -379.361 where: short stacking energy: -146.378 Base-Backbone interact. energy: -0.105 local terms energy: -132.824949 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -48.469 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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -427.349361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.349361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.420281 (E_RNA) where: Base-Base interactions energy: -309.229 where: short stacking energy: -108.513 Base-Backbone interact. energy: -0.424 local terms energy: -124.767180 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -592.025625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.025625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131503 (E_RNA) where: Base-Base interactions energy: -430.761 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.001 local terms energy: -161.369060 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -595.778518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.778518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.912824 (E_RNA) where: Base-Base interactions energy: -428.530 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.000 local terms energy: -167.446687 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -588.329639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.329639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.792449 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.002 local terms energy: -169.769947 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -51.639 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -566.415444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.415444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.701217 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.408 local terms energy: -158.313888 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -569.809973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.809973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.947005 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.002 local terms energy: -157.076780 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -46.935 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: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -566.359246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.359246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748434 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.002 local terms energy: -155.526035 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -543.657921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.657921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.901122 (E_RNA) where: Base-Base interactions energy: -401.006 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.001 local terms energy: -143.924491 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -528.094112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.094112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.571663 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.010 local terms energy: -135.080205 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -527.299259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.212993 (E_RNA) where: Base-Base interactions energy: -383.122 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.002 local terms energy: -145.088838 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -429.224366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.224366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.250891 (E_RNA) where: Base-Base interactions energy: -310.415 where: short stacking energy: -103.514 Base-Backbone interact. energy: 0.303 local terms energy: -126.138264 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -592.636553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.636553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.944443 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.002 local terms energy: -168.040658 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -592.277360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572183 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.002 local terms energy: -168.235817 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -582.281118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.863214 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.000 local terms energy: -161.347599 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -561.461357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.877841 (E_RNA) where: Base-Base interactions energy: -410.644 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.088 local terms energy: -151.146105 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -564.739565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.739565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.987035 (E_RNA) where: Base-Base interactions energy: -413.174 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.003 local terms energy: -151.810375 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -559.227115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.227115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.713800 (E_RNA) where: Base-Base interactions energy: -406.203 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.002 local terms energy: -153.535578 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -556.742722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.100237 (E_RNA) where: Base-Base interactions energy: -410.179 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.002 local terms energy: -146.919649 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -540.571241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.571241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.812734 (E_RNA) where: Base-Base interactions energy: -404.309 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.002 local terms energy: -136.501543 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.007 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: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -540.825396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.775392 (E_RNA) where: Base-Base interactions energy: -394.293 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.005 local terms energy: -147.917522 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -457.059431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.059431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.895571 (E_RNA) where: Base-Base interactions energy: -340.586 where: short stacking energy: -122.712 Base-Backbone interact. energy: -0.204 local terms energy: -124.104799 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -586.401706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.401706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.481595 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.000 local terms energy: -158.565676 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -587.820523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.965334 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.240 local terms energy: -168.012266 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -51.320 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: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -579.276543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.276543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.780453 (E_RNA) where: Base-Base interactions energy: -412.488 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.246 local terms energy: -167.183337 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -566.403008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.494952 (E_RNA) where: Base-Base interactions energy: -409.762 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.003 local terms energy: -156.730048 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -47.920 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: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -562.480014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.480014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896344 (E_RNA) where: Base-Base interactions energy: -406.024 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.049 local terms energy: -156.823307 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -553.982188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.982188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.486809 (E_RNA) where: Base-Base interactions energy: -406.983 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.000 local terms energy: -147.503053 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -555.470954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.681700 (E_RNA) where: Base-Base interactions energy: -407.037 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.002 local terms energy: -148.922876 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -544.113566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.113566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.005322 (E_RNA) where: Base-Base interactions energy: -391.740 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.001 local terms energy: -153.901217 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -539.339060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.339060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.979144 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.001 local terms energy: -146.881322 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -467.143304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.143304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.394683 (E_RNA) where: Base-Base interactions energy: -356.525 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.279 local terms energy: -111.590631 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -585.189271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.189271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534673 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.000 local terms energy: -162.349712 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -49.652 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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -583.803369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.803369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.018119 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.001 local terms energy: -157.793076 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -583.081785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.081785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.380565 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.003 local terms energy: -171.198667 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -576.434527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.738269 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.003 local terms energy: -156.758863 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -577.114215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.114215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.788544 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.002 local terms energy: -159.437005 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -52.244 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -556.497772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.497772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.512383 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.631 local terms energy: -162.090418 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -549.455956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.455956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.111988 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.004 local terms energy: -140.184324 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -538.021502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.021502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.817354 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -145.226 Base-Backbone interact. energy: -0.001 local terms energy: -144.979799 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -534.486798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.486798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.173957 (E_RNA) where: Base-Base interactions energy: -390.565 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.002 local terms energy: -145.486193 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.687 (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: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -460.221409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.221409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.205758 (E_RNA) where: Base-Base interactions energy: -333.609 where: short stacking energy: -113.155 Base-Backbone interact. energy: -0.233 local terms energy: -129.363475 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -593.966053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.966053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.123094 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.168 local terms energy: -163.283427 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -584.000518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.000518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.259314 (E_RNA) where: Base-Base interactions energy: -423.387 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.002 local terms energy: -161.045763 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -581.059198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.059198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.365047 (E_RNA) where: Base-Base interactions energy: -414.413 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.000 local terms energy: -167.405728 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -562.808110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.024408 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.002 local terms energy: -152.690860 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -50.056 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: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -562.966213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.966213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.126455 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.004 local terms energy: -149.447315 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.874 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: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -564.092862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.364731 (E_RNA) where: Base-Base interactions energy: -411.278 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.004 local terms energy: -154.704178 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -549.385599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.385599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.609339 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.015 local terms energy: -153.790233 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -51.866 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: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -553.477226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.477226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.640302 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.000 local terms energy: -152.239917 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.649 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: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -532.758959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.758959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.425684 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -143.555 Base-Backbone interact. energy: -0.000 local terms energy: -150.004482 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -467.360836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.360836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.351371 (E_RNA) where: Base-Base interactions energy: -351.764 where: short stacking energy: -125.933 Base-Backbone interact. energy: -1.156 local terms energy: -122.431295 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -587.081164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.081164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.177659 (E_RNA) where: Base-Base interactions energy: -424.732 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.006 local terms energy: -163.434025 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -580.510102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.510102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.010423 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.002 local terms energy: -162.706434 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -579.062876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.062876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.205397 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.641 local terms energy: -155.335536 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -576.381282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.682680 (E_RNA) where: Base-Base interactions energy: -415.252 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.001 local terms energy: -161.430312 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -567.607354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.917574 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.005 local terms energy: -154.359416 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -549.799031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.799031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.085121 (E_RNA) where: Base-Base interactions energy: -403.476 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.009 local terms energy: -146.600270 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -545.981012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.981012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.543688 (E_RNA) where: Base-Base interactions energy: -399.539 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.009 local terms energy: -146.995912 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -529.784234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.784234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.408273 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.017 local terms energy: -142.106422 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -46.140 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: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -541.140128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.140128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.839582 (E_RNA) where: Base-Base interactions energy: -393.612 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.000 local terms energy: -148.385114 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -462.018815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.018815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.909647 (E_RNA) where: Base-Base interactions energy: -343.687 where: short stacking energy: -123.864 Base-Backbone interact. energy: -0.784 local terms energy: -119.438337 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -39.509 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: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -592.133514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.133514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.345829 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.008 local terms energy: -159.273718 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -52.055 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -585.265149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.561321 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.001 local terms energy: -159.503117 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -579.313381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.313381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.557181 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.239 local terms energy: -156.443948 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -584.786760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.786760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.071702 (E_RNA) where: Base-Base interactions energy: -418.965 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.126 local terms energy: -165.981239 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.810 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: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -565.907033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.715413 (E_RNA) where: Base-Base interactions energy: -419.249 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.004 local terms energy: -147.462619 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -565.705485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.705485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.210277 (E_RNA) where: Base-Base interactions energy: -415.607 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.241 local terms energy: -150.362753 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -556.782574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.992616 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.002 local terms energy: -146.843289 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -48.181 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: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -539.773181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.773181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.361561 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.005 local terms energy: -142.536350 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -533.542224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.542224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.124937 (E_RNA) where: Base-Base interactions energy: -388.606 where: short stacking energy: -151.026 Base-Backbone interact. energy: -0.044 local terms energy: -145.475265 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -47.402 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: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -486.869662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.869662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.141552 (E_RNA) where: Base-Base interactions energy: -357.996 where: short stacking energy: -125.802 Base-Backbone interact. energy: 4.759 local terms energy: -134.903962 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -37.662 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: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -589.998430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.998430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.335882 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.022 local terms energy: -166.179589 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.477 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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -583.469634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.469634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.827068 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.001 local terms energy: -158.255831 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -585.208893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.208893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.305448 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.002 local terms energy: -165.245003 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.328 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -567.836290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.836290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.846086 (E_RNA) where: Base-Base interactions energy: -415.484 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.129 local terms energy: -153.233709 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -561.911795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.911795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.498267 (E_RNA) where: Base-Base interactions energy: -403.402 where: short stacking energy: -151.645 Base-Backbone interact. energy: -0.001 local terms energy: -159.095665 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -571.058710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.058710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.536618 (E_RNA) where: Base-Base interactions energy: -415.324 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.001 local terms energy: -156.211544 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.017 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: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -535.889202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.889202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.452271 (E_RNA) where: Base-Base interactions energy: -400.178 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.047 local terms energy: -136.227290 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -543.043710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.043710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.329907 (E_RNA) where: Base-Base interactions energy: -400.733 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.004 local terms energy: -142.593151 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -529.742513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.742513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.153057 (E_RNA) where: Base-Base interactions energy: -388.783 where: short stacking energy: -146.201 Base-Backbone interact. energy: 0.513 local terms energy: -141.882621 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -482.284168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.284168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.641342 (E_RNA) where: Base-Base interactions energy: -366.652 where: short stacking energy: -137.976 Base-Backbone interact. energy: 1.711 local terms energy: -118.700845 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -39.137 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -589.442237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.442237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.140390 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.003 local terms energy: -161.028987 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -590.024687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.024687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226405 (E_RNA) where: Base-Base interactions energy: -426.658 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.001 local terms energy: -163.566696 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -584.225857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.225857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.397117 (E_RNA) where: Base-Base interactions energy: -419.754 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.007 local terms energy: -164.636371 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -575.479233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479233 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.009 local terms energy: -153.061420 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -570.283842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.283842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.464804 (E_RNA) where: Base-Base interactions energy: -410.275 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.008 local terms energy: -160.181791 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -20.836 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: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -562.196164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.196164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.180266 (E_RNA) where: Base-Base interactions energy: -403.270 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.001 local terms energy: -159.909328 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -538.182528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.182528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.402887 (E_RNA) where: Base-Base interactions energy: -402.709 where: short stacking energy: -149.705 Base-Backbone interact. energy: -0.003 local terms energy: -135.690939 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -49.285 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: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -552.120572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.120572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524845 (E_RNA) where: Base-Base interactions energy: -411.693 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.001 local terms energy: -140.831235 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -47.941 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: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -540.551883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.551883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.791581 (E_RNA) where: Base-Base interactions energy: -406.810 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.554 local terms energy: -133.427386 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -45.093 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: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -479.810483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.810483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.847583 (E_RNA) where: Base-Base interactions energy: -358.004 where: short stacking energy: -129.470 Base-Backbone interact. energy: 0.618 local terms energy: -125.462020 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -39.065 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: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -588.890917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.890917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175678 (E_RNA) where: Base-Base interactions energy: -428.655 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.001 local terms energy: -160.520049 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.882 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: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -584.464801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.464801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739469 (E_RNA) where: Base-Base interactions energy: -427.911 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.002 local terms energy: -156.826938 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -579.586585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.954105 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.002 local terms energy: -164.395109 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -53.112 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: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -566.846740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.982949 (E_RNA) where: Base-Base interactions energy: -411.074 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.588 local terms energy: -155.321304 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -565.022402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.022402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311558 (E_RNA) where: Base-Base interactions energy: -422.539 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.003 local terms energy: -142.769163 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.890 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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -564.889995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.889995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.249927 (E_RNA) where: Base-Base interactions energy: -404.033 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.004 local terms energy: -161.213322 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -541.740792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.740792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.110319 (E_RNA) where: Base-Base interactions energy: -389.428 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.008 local terms energy: -154.917337 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -521.948061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.948061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.347311 (E_RNA) where: Base-Base interactions energy: -396.034 where: short stacking energy: -148.438 Base-Backbone interact. energy: -0.008 local terms energy: -126.304865 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -517.081270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.081270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.475859 (E_RNA) where: Base-Base interactions energy: -389.790 where: short stacking energy: -148.174 Base-Backbone interact. energy: -0.027 local terms energy: -127.658040 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -44.343 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -501.425602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.425602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.602902 (E_RNA) where: Base-Base interactions energy: -366.296 where: short stacking energy: -141.060 Base-Backbone interact. energy: 2.043 local terms energy: -141.349535 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -587.656444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701121 (E_RNA) where: Base-Base interactions energy: -426.520 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.003 local terms energy: -161.178049 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.303 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -580.212072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.354368 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.000 local terms energy: -155.287352 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.072 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -578.643095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.643095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.761360 (E_RNA) where: Base-Base interactions energy: -414.486 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.026 local terms energy: -164.249692 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -50.049 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -572.795586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.795586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153951 (E_RNA) where: Base-Base interactions energy: -415.580 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.189 local terms energy: -157.385371 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -50.052 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -562.672878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.672878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.230541 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.007 local terms energy: -148.226901 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -541.541261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.541261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.131915 (E_RNA) where: Base-Base interactions energy: -401.612 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.019 local terms energy: -140.719775 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -555.572612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.572612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.091518 (E_RNA) where: Base-Base interactions energy: -405.764 where: short stacking energy: -147.087 Base-Backbone interact. energy: -0.001 local terms energy: -151.755535 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -519.440348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.440348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.628065 (E_RNA) where: Base-Base interactions energy: -374.686 where: short stacking energy: -141.632 Base-Backbone interact. energy: -0.045 local terms energy: -145.897962 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -47.947 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: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -528.777727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.777727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.200505 (E_RNA) where: Base-Base interactions energy: -386.862 where: short stacking energy: -143.300 Base-Backbone interact. energy: -0.174 local terms energy: -142.164741 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -47.679 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: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -482.667966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.667966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.034115 (E_RNA) where: Base-Base interactions energy: -356.849 where: short stacking energy: -126.843 Base-Backbone interact. energy: 1.502 local terms energy: -128.686944 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -38.347 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: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -586.674564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.887971 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.001 local terms energy: -157.728871 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -51.650 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: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -586.066099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.066099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.163460 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.005 local terms energy: -158.078977 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -580.191243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.191243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.353981 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.010 local terms energy: -155.734453 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -50.227 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -561.962240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.255251 (E_RNA) where: Base-Base interactions energy: -405.625 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.061 local terms energy: -156.569046 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -51.080 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: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -563.463638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.463638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.712369 (E_RNA) where: Base-Base interactions energy: -415.882 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.019 local terms energy: -147.811729 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.896 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -553.978270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.978270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.465785 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.000 local terms energy: -149.725887 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -549.512303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.512303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.757685 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.001 local terms energy: -140.311031 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -502.535903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.535903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.902838 (E_RNA) where: Base-Base interactions energy: -374.930 where: short stacking energy: -131.746 Base-Backbone interact. energy: 0.906 local terms energy: -129.878268 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -538.042288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.042288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.527272 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -146.896 Base-Backbone interact. energy: -0.239 local terms energy: -148.072569 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -48.561 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: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -482.685105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.685105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.157402 (E_RNA) where: Base-Base interactions energy: -354.989 where: short stacking energy: -134.036 Base-Backbone interact. energy: -0.574 local terms energy: -128.594090 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -36.376 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: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -591.221330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.221330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.529008 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.001 local terms energy: -161.049852 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -582.385961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.385961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440585 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.001 local terms energy: -157.516271 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -579.114588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.114588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230112 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.001 local terms energy: -164.890532 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -570.126067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.126067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626489 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.004 local terms energy: -150.996074 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -564.070703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.070703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712207 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.008 local terms energy: -152.025977 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -556.627087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.627087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.994955 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.043 local terms energy: -149.091159 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -540.529698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.529698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.524275 (E_RNA) where: Base-Base interactions energy: -398.197 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.043 local terms energy: -145.009736 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -531.676393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.676393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.583337 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.015 local terms energy: -134.645520 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -49.403 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: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -489.915366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.915366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.418633 (E_RNA) where: Base-Base interactions energy: -367.809 where: short stacking energy: -135.244 Base-Backbone interact. energy: -0.097 local terms energy: -122.512940 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -42.239 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: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -480.543399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.543399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.481455 (E_RNA) where: Base-Base interactions energy: -356.937 where: short stacking energy: -132.302 Base-Backbone interact. energy: 0.219 local terms energy: -130.763757 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -593.681629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.681629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.548397 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -158.863 Base-Backbone interact. energy: 1.752 local terms energy: -169.670910 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -48.536 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: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -588.787665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.787665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.029561 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.001 local terms energy: -164.096212 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -48.892 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: 340 Temperature: 1.000000 Total energy: -571.945734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.945734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.174985 (E_RNA) where: Base-Base interactions energy: -412.592 where: short stacking energy: -163.937 Base-Backbone interact. energy: 0.344 local terms energy: -159.926841 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -563.591239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.591239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.695760 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.006 local terms energy: -145.332305 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -558.666600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.666600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.655822 (E_RNA) where: Base-Base interactions energy: -409.817 where: short stacking energy: -158.769 Base-Backbone interact. energy: 1.792 local terms energy: -151.631260 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -546.969874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.170412 (E_RNA) where: Base-Base interactions energy: -401.671 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.041 local terms energy: -146.458827 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.506 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -542.983712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.983712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.103391 (E_RNA) where: Base-Base interactions energy: -395.098 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.584 local terms energy: -148.421625 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -527.944702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.944702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.237020 (E_RNA) where: Base-Base interactions energy: -398.839 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.002 local terms energy: -129.792323 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -473.142641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.142641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.688845 (E_RNA) where: Base-Base interactions energy: -364.566 where: short stacking energy: -131.576 Base-Backbone interact. energy: 1.050 local terms energy: -111.173443 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -509.965926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.965926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.809661 (E_RNA) where: Base-Base interactions energy: -379.322 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.587 local terms energy: -131.900599 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -581.027407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.027407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.524083 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -155.228 Base-Backbone interact. energy: 0.103 local terms energy: -162.502714 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -587.591612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.591612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.923571 (E_RNA) where: Base-Base interactions energy: -418.442 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.011 local terms energy: -169.470656 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -575.644698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.644698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.778649 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.001 local terms energy: -154.547665 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -48.808 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: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -570.819513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.819513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.991337 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.012 local terms energy: -149.646565 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -556.361515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.361515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.980189 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.003 local terms energy: -145.054843 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -550.943835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.943835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.548149 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.213 local terms energy: -140.702614 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -551.383283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.383283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.633517 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.008 local terms energy: -144.025946 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.265 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: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -495.887613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.887613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.628354 (E_RNA) where: Base-Base interactions energy: -366.543 where: short stacking energy: -130.585 Base-Backbone interact. energy: -0.117 local terms energy: -131.968247 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -514.854791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.854791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.421258 (E_RNA) where: Base-Base interactions energy: -377.163 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.334 local terms energy: -138.324762 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -460.464244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.464244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.144471 (E_RNA) where: Base-Base interactions energy: -337.641 where: short stacking energy: -122.170 Base-Backbone interact. energy: -0.192 local terms energy: -125.311763 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -581.396044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.396044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.112796 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.003 local terms energy: -161.931646 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -579.430870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.430870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891296 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.033 local terms energy: -159.445820 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.515 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -576.760084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.760084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.907841 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.008 local terms energy: -151.010313 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -49.674 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -576.393719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.393719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.202945 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.002 local terms energy: -161.569657 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -560.750287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.750287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116189 (E_RNA) where: Base-Base interactions energy: -413.241 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.544 local terms energy: -147.331628 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -48.387 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -546.315913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.315913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.522098 (E_RNA) where: Base-Base interactions energy: -398.907 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.032 local terms energy: -147.583157 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -549.227958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.227958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.467731 (E_RNA) where: Base-Base interactions energy: -396.639 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.005 local terms energy: -152.823789 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -47.642 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: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -496.002800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.002800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.037486 (E_RNA) where: Base-Base interactions energy: -367.723 where: short stacking energy: -129.904 Base-Backbone interact. energy: 0.441 local terms energy: -130.755331 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -511.465169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.465169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.927473 (E_RNA) where: Base-Base interactions energy: -384.222 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.031 local terms energy: -127.673985 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -42.954 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: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -439.920494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.920494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.013019 (E_RNA) where: Base-Base interactions energy: -335.124 where: short stacking energy: -113.957 Base-Backbone interact. energy: -0.083 local terms energy: -106.806164 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -33.262 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -580.399154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.399154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461022 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.007 local terms energy: -160.924276 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -583.812879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.812879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.035771 (E_RNA) where: Base-Base interactions energy: -415.037 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.004 local terms energy: -168.994742 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -574.255580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.255580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.345088 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.098 local terms energy: -156.882227 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -572.146874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.146874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.270435 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.002 local terms energy: -153.096322 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -567.013427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.013427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317171 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.007 local terms energy: -152.564272 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -557.879973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.879973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.221487 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.017 local terms energy: -151.913238 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -47.599 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: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -539.931070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.931070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.635733 (E_RNA) where: Base-Base interactions energy: -395.119 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.008 local terms energy: -145.508381 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -47.535 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: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -539.857682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.857682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.907915 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.167 local terms energy: -129.127653 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -51.605 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -498.967290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.967290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.947430 (E_RNA) where: Base-Base interactions energy: -365.692 where: short stacking energy: -136.381 Base-Backbone interact. energy: -0.362 local terms energy: -135.893099 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -460.033295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.033295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.612687 (E_RNA) where: Base-Base interactions energy: -333.707 where: short stacking energy: -133.807 Base-Backbone interact. energy: -0.143 local terms energy: -132.967737 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -583.545028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.545028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.841204 (E_RNA) where: Base-Base interactions energy: -424.545 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.006 local terms energy: -159.289542 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -567.517079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.517079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.739687 (E_RNA) where: Base-Base interactions energy: -410.470 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.083 local terms energy: -157.186456 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -584.144690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.335904 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.002 local terms energy: -163.813108 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.071 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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -574.198530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.198530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.741891 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.217 local terms energy: -165.419194 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -560.717643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.717643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.963381 (E_RNA) where: Base-Base interactions energy: -407.170 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.157 local terms energy: -153.636995 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -551.918657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.918657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.210617 (E_RNA) where: Base-Base interactions energy: -401.298 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.001 local terms energy: -150.911479 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -47.350 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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -546.932407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.932407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343344 (E_RNA) where: Base-Base interactions energy: -399.486 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.302 local terms energy: -147.555612 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -526.519013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.519013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.960510 (E_RNA) where: Base-Base interactions energy: -386.556 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.617 local terms energy: -139.787218 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -497.103595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.103595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.853126 (E_RNA) where: Base-Base interactions energy: -370.411 where: short stacking energy: -140.537 Base-Backbone interact. energy: -0.212 local terms energy: -130.230904 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -483.635769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.635769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.527475 (E_RNA) where: Base-Base interactions energy: -369.841 where: short stacking energy: -132.949 Base-Backbone interact. energy: -0.045 local terms energy: -115.640682 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -589.666967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.666967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.696244 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.001 local terms energy: -162.688205 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -596.136924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.136924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.601101 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.003 local terms energy: -170.408283 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -50.705 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -567.299074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.299074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.429305 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.188 local terms energy: -149.878743 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -564.207585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.207585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.901310 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.014 local terms energy: -160.148576 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -555.859482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.859482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.102416 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.301 local terms energy: -143.473619 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -552.276781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.276781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.597040 (E_RNA) where: Base-Base interactions energy: -408.773 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.002 local terms energy: -143.821713 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.123 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: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -555.839858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.839858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.792324 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.014 local terms energy: -144.830443 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -48.933 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: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -535.221447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.221447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.066596 (E_RNA) where: Base-Base interactions energy: -394.419 where: short stacking energy: -146.387 Base-Backbone interact. energy: -0.027 local terms energy: -141.620801 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.171 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: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -517.737243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.737243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.150529 (E_RNA) where: Base-Base interactions energy: -382.918 where: short stacking energy: -135.656 Base-Backbone interact. energy: -0.300 local terms energy: -134.932973 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -43.188 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -493.547942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.547942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.047323 (E_RNA) where: Base-Base interactions energy: -373.474 where: short stacking energy: -141.441 Base-Backbone interact. energy: 3.183 local terms energy: -124.756265 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -39.724 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: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -591.767891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.767891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.828683 (E_RNA) where: Base-Base interactions energy: -435.482 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.005 local terms energy: -156.341448 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -51.528 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: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -586.344595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.344595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.812437 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.575 local terms energy: -155.895802 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -582.450898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.450898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.877597 (E_RNA) where: Base-Base interactions energy: -424.206 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.196 local terms energy: -158.811593 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.427 (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: 346 Temperature: 1.050000 Total energy: -556.623648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.623648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.979943 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.002 local terms energy: -144.403984 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -48.925 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: 346 Temperature: 1.100000 Total energy: -554.365404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.365404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.261514 (E_RNA) where: Base-Base interactions energy: -404.393 where: short stacking energy: -155.090 Base-Backbone interact. energy: 0.668 local terms energy: -151.536637 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.901 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: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -557.072006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.072006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.672519 (E_RNA) where: Base-Base interactions energy: -404.151 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.003 local terms energy: -153.518698 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.393 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: 346 Temperature: 1.200000 Total energy: -547.135050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.135050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.480347 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.168 local terms energy: -143.604099 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -46.420 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: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -515.859185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.859185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.167750 (E_RNA) where: Base-Base interactions energy: -392.338 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.008 local terms energy: -123.822036 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -47.718 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -509.236317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.236317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.198102 (E_RNA) where: Base-Base interactions energy: -380.471 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.008 local terms energy: -129.719439 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -46.139 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: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -492.757465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.757465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.523107 (E_RNA) where: Base-Base interactions energy: -375.428 where: short stacking energy: -140.183 Base-Backbone interact. energy: 0.760 local terms energy: -118.855056 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -593.098690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.098690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.283074 (E_RNA) where: Base-Base interactions energy: -429.606 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.123 local terms energy: -163.553838 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -48.227 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: 347 Temperature: 0.950000 Total energy: -583.832383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.832383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016558 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.006 local terms energy: -163.775175 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -580.055035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.055035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250601 (E_RNA) where: Base-Base interactions energy: -425.040 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.001 local terms energy: -155.209808 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -576.150813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.150813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.720818 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.041 local terms energy: -154.024145 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -555.070051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.070051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.380358 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.576 local terms energy: -149.127206 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -564.743097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.996382 (E_RNA) where: Base-Base interactions energy: -413.863 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.002 local terms energy: -151.131213 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -48.800 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: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -557.650071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.650071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.013165 (E_RNA) where: Base-Base interactions energy: -410.960 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.009 local terms energy: -147.044646 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -530.224421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.224421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.723510 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.006 local terms energy: -135.764661 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -538.646403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.646403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.815799 (E_RNA) where: Base-Base interactions energy: -397.407 where: short stacking energy: -150.801 Base-Backbone interact. energy: 0.788 local terms energy: -142.197973 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -501.591086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.591086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.652383 (E_RNA) where: Base-Base interactions energy: -374.784 where: short stacking energy: -135.779 Base-Backbone interact. energy: 2.178 local terms energy: -130.046246 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -594.103263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.226976 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.009 local terms energy: -166.310094 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.587 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: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -583.518332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.518332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.718425 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.001 local terms energy: -165.633499 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -49.637 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: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -576.552546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.552546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.145533 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.009 local terms energy: -153.715130 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -568.806603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.806603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.131266 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.004 local terms energy: -144.331362 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -563.328060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.328060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.482708 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.000 local terms energy: -147.431212 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -551.212255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.212255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.534866 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.008 local terms energy: -143.718023 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -47.938 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: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -547.570607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.570607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.706660 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.288 local terms energy: -144.211090 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -517.337523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.337523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.483133 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -142.659 Base-Backbone interact. energy: 2.031 local terms energy: -128.425159 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -42.408 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: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -532.689851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.689851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.896265 (E_RNA) where: Base-Base interactions energy: -385.363 where: short stacking energy: -141.898 Base-Backbone interact. energy: -0.080 local terms energy: -147.452676 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -48.379 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: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -508.495308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.495308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.028976 (E_RNA) where: Base-Base interactions energy: -384.243 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.224 local terms energy: -124.622380 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -591.248336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.248336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421998 (E_RNA) where: Base-Base interactions energy: -417.552 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.001 local terms energy: -173.868242 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -579.228759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.228759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.490414 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.001 local terms energy: -162.648565 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -579.889960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.889960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.966593 (E_RNA) where: Base-Base interactions energy: -418.671 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.240 local terms energy: -161.055552 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -571.180595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.180595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473773 (E_RNA) where: Base-Base interactions energy: -411.033 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.212 local terms energy: -160.228491 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -47.769 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: 349 Temperature: 1.100000 Total energy: -559.789576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.789576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.929547 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.001 local terms energy: -142.464476 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -555.221916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.221916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.409761 (E_RNA) where: Base-Base interactions energy: -406.836 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.001 local terms energy: -148.572743 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -551.321552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.321552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.299783 (E_RNA) where: Base-Base interactions energy: -408.888 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.006 local terms energy: -143.405355 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -532.215999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.215999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.672649 (E_RNA) where: Base-Base interactions energy: -394.574 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.001 local terms energy: -139.345099 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -504.966058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.966058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.799567 (E_RNA) where: Base-Base interactions energy: -375.107 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.035 local terms energy: -131.992169 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -471.840734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.840734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.440711 (E_RNA) where: Base-Base interactions energy: -355.071 where: short stacking energy: -125.522 Base-Backbone interact. energy: -0.214 local terms energy: -119.155146 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -586.947338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.947338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.101026 (E_RNA) where: Base-Base interactions energy: -424.665 where: short stacking energy: -162.895 Base-Backbone interact. energy: 0.142 local terms energy: -162.578363 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -51.200 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -587.922732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.922732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.309232 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.005 local terms energy: -161.928018 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.952 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: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -571.999792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.999792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.387433 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.159 local terms energy: -153.321740 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.770 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -561.580122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.580122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.775286 (E_RNA) where: Base-Base interactions energy: -410.499 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.005 local terms energy: -151.271974 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -570.088138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.088138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.504879 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.005 local terms energy: -157.824575 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -551.911752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.911752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.223087 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.001 local terms energy: -149.028144 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -48.832 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -530.816679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.816679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794038 (E_RNA) where: Base-Base interactions energy: -386.532 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.002 local terms energy: -145.260524 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -45.984 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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -523.378168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.378168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.685054 (E_RNA) where: Base-Base interactions energy: -388.989 where: short stacking energy: -147.188 Base-Backbone interact. energy: -0.011 local terms energy: -134.685537 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -511.268542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.268542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.690649 (E_RNA) where: Base-Base interactions energy: -383.880 where: short stacking energy: -138.739 Base-Backbone interact. energy: -0.010 local terms energy: -130.193448 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -527.865356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.865356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.920227 (E_RNA) where: Base-Base interactions energy: -387.298 where: short stacking energy: -145.234 Base-Backbone interact. energy: -0.003 local terms energy: -141.619287 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -589.588262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.588262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.758178 (E_RNA) where: Base-Base interactions energy: -430.380 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.002 local terms energy: -159.376295 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.815 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: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -577.834911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885019 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.003 local terms energy: -165.462001 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.206 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: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -575.018980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.018980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.103611 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.001 local terms energy: -162.273928 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.431 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: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -564.597399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.597399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.966491 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.003 local terms energy: -147.782671 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -565.750064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.750064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.884913 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.002 local terms energy: -155.153646 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -49.286 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: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -543.154245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.154245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.419413 (E_RNA) where: Base-Base interactions energy: -404.281 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.001 local terms energy: -139.137031 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -48.355 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -551.543859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.543859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.650004 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.001 local terms energy: -151.078145 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -541.499045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.499045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.115324 (E_RNA) where: Base-Base interactions energy: -396.581 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.004 local terms energy: -145.530246 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -511.215774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.215774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.684274 (E_RNA) where: Base-Base interactions energy: -387.173 where: short stacking energy: -148.608 Base-Backbone interact. energy: -0.112 local terms energy: -124.405445 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -512.143995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.143995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.848427 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.005 local terms energy: -132.343804 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -584.594872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.594872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.907319 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.001 local terms energy: -160.380383 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -580.953807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.420654 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.003 local terms energy: -152.789669 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -573.096971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.096971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.619298 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.307 local terms energy: -163.105983 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -572.109269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.465518 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.042 local terms energy: -154.885545 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -48.428 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: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -571.659090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.859851 (E_RNA) where: Base-Base interactions energy: -423.231 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.008 local terms energy: -148.621202 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -549.674624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.674624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.389397 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.002 local terms energy: -143.378656 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -550.389909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.389909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.564226 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.000 local terms energy: -146.124572 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -545.454511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.454511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.965651 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.469 local terms energy: -137.006454 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -47.488 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: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -516.808722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.808722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.308037 (E_RNA) where: Base-Base interactions energy: -383.370 where: short stacking energy: -148.749 Base-Backbone interact. energy: -0.011 local terms energy: -133.927333 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -512.802924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.802924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.705950 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.001 local terms energy: -141.516868 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -576.530628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.530628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.934796 (E_RNA) where: Base-Base interactions energy: -415.425 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.042 local terms energy: -161.467800 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -574.204771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389499 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.011 local terms energy: -158.781757 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -569.814234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.814234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.499916 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -157.500 Base-Backbone interact. energy: -0.003 local terms energy: -153.347291 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.398 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: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -580.185728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.185728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.270331 (E_RNA) where: Base-Base interactions energy: -416.770 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.000 local terms energy: -163.500102 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -573.859821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.859821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336139 (E_RNA) where: Base-Base interactions energy: -416.329 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.001 local terms energy: -158.005874 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -557.682465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.682465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789900 (E_RNA) where: Base-Base interactions energy: -405.403 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.003 local terms energy: -153.617331 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -540.464002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.464002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.265582 (E_RNA) where: Base-Base interactions energy: -395.929 where: short stacking energy: -151.145 Base-Backbone interact. energy: -0.349 local terms energy: -146.050502 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -533.279984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.279984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.762761 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.051 local terms energy: -132.884321 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -548.643916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.643916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069027 (E_RNA) where: Base-Base interactions energy: -396.545 where: short stacking energy: -152.544 Base-Backbone interact. energy: -0.170 local terms energy: -152.353911 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -512.928956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.928956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.880009 (E_RNA) where: Base-Base interactions energy: -367.188 where: short stacking energy: -139.725 Base-Backbone interact. energy: -0.007 local terms energy: -148.174871 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -591.132048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.132048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.493427 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.172 local terms energy: -170.178691 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -582.279599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.279599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665832 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.002 local terms energy: -159.433323 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -51.499 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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -580.224442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.224442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415414 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.004 local terms energy: -159.595976 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -49.157 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: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -564.386692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.386692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880532 (E_RNA) where: Base-Base interactions energy: -411.213 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.002 local terms energy: -153.665740 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -572.557040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.557040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826007 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.157 local terms energy: -153.570183 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -557.812863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.812863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.943486 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.007 local terms energy: -148.954499 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -49.644 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: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -557.857802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.857802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.020833 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.002 local terms energy: -153.714480 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.516 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: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -531.796770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.796770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.769255 (E_RNA) where: Base-Base interactions energy: -382.463 where: short stacking energy: -149.902 Base-Backbone interact. energy: -0.069 local terms energy: -150.237230 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -516.373195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.373195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.075935 (E_RNA) where: Base-Base interactions energy: -389.535 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.003 local terms energy: -128.537758 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -536.763696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.763696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.541679 (E_RNA) where: Base-Base interactions energy: -394.175 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.034 local terms energy: -143.332778 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -51.522 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: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -585.936857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.936857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273238 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.007 local terms energy: -161.448279 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -586.831746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.831746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840567 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.001 local terms energy: -156.358922 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.983 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: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -573.528763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.528763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897005 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.009 local terms energy: -161.808990 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -563.116476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.116476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.373610 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.002 local terms energy: -149.287079 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -559.684530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.684530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.095973 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.001 local terms energy: -144.783507 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -541.110183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.110183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.371579 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.166 local terms energy: -137.494601 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -47.677 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: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -551.994839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.994839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.613490 (E_RNA) where: Base-Base interactions energy: -409.721 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.051 local terms energy: -142.842036 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -538.895526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.895526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.423286 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -152.719 Base-Backbone interact. energy: -0.004 local terms energy: -139.127975 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -49.917 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: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -508.820959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.820959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298370 (E_RNA) where: Base-Base interactions energy: -374.285 where: short stacking energy: -144.492 Base-Backbone interact. energy: -0.427 local terms energy: -134.585968 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -525.478316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.478316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.215587 (E_RNA) where: Base-Base interactions energy: -389.404 where: short stacking energy: -147.194 Base-Backbone interact. energy: 1.012 local terms energy: -137.824188 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -47.692 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -594.374556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.487828 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.002 local terms energy: -166.038495 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -590.590831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.590831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.740479 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.001 local terms energy: -154.671104 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -53.155 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -576.350842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.350842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.376144 (E_RNA) where: Base-Base interactions energy: -430.606 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.001 local terms energy: -145.769038 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -577.456789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.456789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.773414 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.000 local terms energy: -157.811812 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -548.270273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.270273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.609866 (E_RNA) where: Base-Base interactions energy: -399.257 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.593 local terms energy: -148.759202 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -560.258881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.258881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.810650 (E_RNA) where: Base-Base interactions energy: -410.832 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.249 local terms energy: -149.729196 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -547.852361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.266022 (E_RNA) where: Base-Base interactions energy: -403.367 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.240 local terms energy: -144.659196 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -544.241737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.241737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.839602 (E_RNA) where: Base-Base interactions energy: -405.802 where: short stacking energy: -153.283 Base-Backbone interact. energy: -0.163 local terms energy: -138.874218 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -47.253 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: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -525.597296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.597296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.911164 (E_RNA) where: Base-Base interactions energy: -391.437 where: short stacking energy: -145.270 Base-Backbone interact. energy: 0.584 local terms energy: -135.199375 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -501.482777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.482777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.401748 (E_RNA) where: Base-Base interactions energy: -367.321 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.060 local terms energy: -136.021287 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -590.204083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.204083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367333 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.041 local terms energy: -163.138565 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.386 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: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -586.852897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.852897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.616108 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.123 local terms energy: -161.606244 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.152 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: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -570.257849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.257849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.434896 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -156.878 Base-Backbone interact. energy: 0.127 local terms energy: -154.750415 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -568.486508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.486508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.217952 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.001 local terms energy: -145.239576 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -573.495386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.495386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613356 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.003 local terms energy: -159.201682 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -49.536 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: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -559.951816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.951816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.027221 (E_RNA) where: Base-Base interactions energy: -422.224 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.001 local terms energy: -137.801403 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -50.103 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: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -560.689020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116338 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.639 local terms energy: -149.287236 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -536.073043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.073043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.562019 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.015 local terms energy: -149.985907 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -536.962362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.962362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.651428 (E_RNA) where: Base-Base interactions energy: -383.101 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.003 local terms energy: -154.547134 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -47.184 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: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -504.012502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.012502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.420019 (E_RNA) where: Base-Base interactions energy: -368.521 where: short stacking energy: -132.198 Base-Backbone interact. energy: -0.028 local terms energy: -135.871347 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -45.707 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: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -584.136809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284333 (E_RNA) where: Base-Base interactions energy: -416.852 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.123 local terms energy: -167.309841 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -586.246500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.246500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.145022 (E_RNA) where: Base-Base interactions energy: -428.996 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.336 local terms energy: -157.812707 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -47.840 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: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -577.832746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.832746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.116762 (E_RNA) where: Base-Base interactions energy: -414.008 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.242 local terms energy: -163.867173 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -572.216590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.216590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.347096 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.001 local terms energy: -154.076167 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -562.799688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.799688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.085184 (E_RNA) where: Base-Base interactions energy: -403.730 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.007 local terms energy: -159.348655 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -550.774802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.774802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.767143 (E_RNA) where: Base-Base interactions energy: -402.863 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.016 local terms energy: -148.888219 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -553.145863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.145863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.433920 (E_RNA) where: Base-Base interactions energy: -411.583 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.006 local terms energy: -141.844898 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -50.194 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: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -547.408737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.408737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.823992 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.015 local terms energy: -142.201418 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -542.373783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.373783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.363935 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.001 local terms energy: -140.528377 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -45.775 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: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -509.516444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.516444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.936046 (E_RNA) where: Base-Base interactions energy: -378.364 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.202 local terms energy: -132.685074 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -583.226555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.226555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439482 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.002 local terms energy: -150.252371 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -572.394987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.394987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.685389 (E_RNA) where: Base-Base interactions energy: -414.729 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.001 local terms energy: -157.955154 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.700 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -580.089401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.089401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.507692 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.001 local terms energy: -170.359083 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -50.522 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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -566.914672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.914672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.158311 (E_RNA) where: Base-Base interactions energy: -411.767 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.258 local terms energy: -155.133137 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.384 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -562.809036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.809036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.162731 (E_RNA) where: Base-Base interactions energy: -415.545 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.002 local terms energy: -147.616361 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -535.616764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.616764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.160895 (E_RNA) where: Base-Base interactions energy: -380.317 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.005 local terms energy: -157.248007 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -548.688295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.688295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.346020 (E_RNA) where: Base-Base interactions energy: -402.911 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.001 local terms energy: -146.434077 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -548.806865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.806865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.058993 (E_RNA) where: Base-Base interactions energy: -394.498 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.002 local terms energy: -154.559736 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -50.624 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: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -530.595885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.595885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.984458 (E_RNA) where: Base-Base interactions energy: -400.153 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.305 local terms energy: -130.973041 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -517.315707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.315707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.661391 (E_RNA) where: Base-Base interactions energy: -398.101 where: short stacking energy: -142.729 Base-Backbone interact. energy: -0.099 local terms energy: -119.462065 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -46.429 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -586.472596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.472596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.534260 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.000 local terms energy: -160.876818 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -579.526138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.526138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055261 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.001 local terms energy: -158.440496 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -561.913235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.913235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.462029 (E_RNA) where: Base-Base interactions energy: -414.252 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.585 local terms energy: -147.624575 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -567.219340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.453073 (E_RNA) where: Base-Base interactions energy: -405.028 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.001 local terms energy: -162.424089 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -50.621 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -554.778135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.778135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.128319 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -148.749 Base-Backbone interact. energy: -0.001 local terms energy: -150.219307 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -549.849263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.849263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.287504 (E_RNA) where: Base-Base interactions energy: -406.991 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.169 local terms energy: -143.127207 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.534 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -554.708371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.708371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140859 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.002 local terms energy: -148.709471 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -552.105658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.105658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.562970 (E_RNA) where: Base-Base interactions energy: -399.051 where: short stacking energy: -150.580 Base-Backbone interact. energy: -0.123 local terms energy: -155.285696 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -527.045013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.222456 (E_RNA) where: Base-Base interactions energy: -400.906 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.118 local terms energy: -126.198535 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -46.492 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: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -526.911610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.911610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.023482 (E_RNA) where: Base-Base interactions energy: -395.257 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.014 local terms energy: -132.753356 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -48.967 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -589.425748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.425748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.498341 (E_RNA) where: Base-Base interactions energy: -429.819 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.000 local terms energy: -159.678702 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -50.282 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -587.532780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710216 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.005 local terms energy: -165.044431 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -50.285 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: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -576.585431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.291826 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.003 local terms energy: -160.752308 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.706 (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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -568.754082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.754082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.076241 (E_RNA) where: Base-Base interactions energy: -410.110 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.292 local terms energy: -158.673819 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -51.881 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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -567.252460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.252460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.948316 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.002 local terms energy: -157.618917 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -50.754 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: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -560.542009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.542009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.157609 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.008 local terms energy: -146.935397 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -538.624728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.624728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.005915 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.028 local terms energy: -136.946266 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -558.868997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.868997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.074701 (E_RNA) where: Base-Base interactions energy: -412.963 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.393 local terms energy: -147.075566 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -522.419788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.419788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.573413 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.333 local terms energy: -128.563141 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -45.251 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: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -529.592009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.592009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.019330 (E_RNA) where: Base-Base interactions energy: -403.365 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.140 local terms energy: -126.514154 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -46.451 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -594.474530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.474530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.535161 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.003 local terms energy: -164.544441 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -587.922734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.922734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.014074 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.008 local terms energy: -165.094152 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -579.636559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.636559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694595 (E_RNA) where: Base-Base interactions energy: -418.321 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.038 local terms energy: -161.336209 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -52.091 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: 362 Temperature: 1.050000 Total energy: -572.172530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.172530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.296752 (E_RNA) where: Base-Base interactions energy: -418.197 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.002 local terms energy: -154.098042 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -566.116582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.116582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211538 (E_RNA) where: Base-Base interactions energy: -405.773 where: short stacking energy: -155.705 Base-Backbone interact. energy: -0.001 local terms energy: -160.437779 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -50.722 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: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -552.968229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.968229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.569318 (E_RNA) where: Base-Base interactions energy: -406.684 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.004 local terms energy: -149.473650 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -554.033908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.033908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.795128 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.289 local terms energy: -147.494637 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -517.173179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.173179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.763073 (E_RNA) where: Base-Base interactions energy: -381.401 where: short stacking energy: -143.180 Base-Backbone interact. energy: -0.004 local terms energy: -136.357825 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -43.661 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -537.601963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.601963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.211422 (E_RNA) where: Base-Base interactions energy: -393.842 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.043 local terms energy: -144.325528 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -524.995999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.995999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333904 (E_RNA) where: Base-Base interactions energy: -389.583 where: short stacking energy: -138.942 Base-Backbone interact. energy: -0.566 local terms energy: -135.184498 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -596.024850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256228 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.001 local terms energy: -163.514776 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -50.922 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: 363 Temperature: 0.950000 Total energy: -584.242777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.242777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.514074 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.007 local terms energy: -154.099508 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -579.937748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.937748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.135597 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.005 local terms energy: -158.716979 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -51.502 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: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -569.290470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.572081 (E_RNA) where: Base-Base interactions energy: -411.723 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.013 local terms energy: -157.836135 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -47.941 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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -570.370250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.370250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.784617 (E_RNA) where: Base-Base interactions energy: -420.446 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.005 local terms energy: -150.333718 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -558.951208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.951208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.088797 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.073 local terms energy: -140.789781 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -44.449 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: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -540.523868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.523868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.652205 (E_RNA) where: Base-Base interactions energy: -398.224 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.002 local terms energy: -142.711031 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -539.052114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.052114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.254999 (E_RNA) where: Base-Base interactions energy: -397.984 where: short stacking energy: -153.337 Base-Backbone interact. energy: -0.055 local terms energy: -142.215771 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -541.199571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.199571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.437236 (E_RNA) where: Base-Base interactions energy: -394.597 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.043 local terms energy: -146.797442 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -512.737491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.737491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.003977 (E_RNA) where: Base-Base interactions energy: -381.917 where: short stacking energy: -131.217 Base-Backbone interact. energy: -0.731 local terms energy: -130.356383 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -44.834 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -584.876092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.876092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.207715 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.003 local terms energy: -161.625763 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -589.512536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.512536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829734 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.000 local terms energy: -160.006486 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.317 (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: 364 Temperature: 1.000000 Total energy: -575.345566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.946187 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.042 local terms energy: -160.467832 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -573.408570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.408570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.020748 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.005 local terms energy: -158.557154 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -564.399674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.399674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.798234 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.002 local terms energy: -152.028154 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -50.063 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: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -552.968826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.968826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.431970 (E_RNA) where: Base-Base interactions energy: -398.512 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.024 local terms energy: -154.896399 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -50.361 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -540.524202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.524202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.014399 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.053 local terms energy: -137.217145 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -47.758 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: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -540.705841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.705841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.800983 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -154.253 Base-Backbone interact. energy: -0.002 local terms energy: -149.058188 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -543.334534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.334534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.495862 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.016 local terms energy: -146.936163 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -49.306 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -505.670103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.670103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.548183 (E_RNA) where: Base-Base interactions energy: -378.212 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.354 local terms energy: -128.758311 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -587.105038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.105038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353280 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.164 local terms energy: -170.105418 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -584.625791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723771 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.007 local terms energy: -158.180655 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -51.536 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -575.755660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113188 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.003 local terms energy: -157.370216 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -568.411659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.411659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.692872 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.001 local terms energy: -155.902911 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -565.187357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.187357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763264 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.002 local terms energy: -152.253072 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -570.895418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.895418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.231955 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -157.386 Base-Backbone interact. energy: -0.211 local terms energy: -158.245648 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -48.585 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -547.924426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.924426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224571 (E_RNA) where: Base-Base interactions energy: -413.248 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.001 local terms energy: -134.975945 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -549.278820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.278820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.722619 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.291 local terms energy: -146.045185 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -524.496065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.496065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.550753 (E_RNA) where: Base-Base interactions energy: -391.116 where: short stacking energy: -149.571 Base-Backbone interact. energy: -0.002 local terms energy: -134.432480 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -494.245231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.245231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.617779 (E_RNA) where: Base-Base interactions energy: -381.567 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.292 local terms energy: -114.613136 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -582.641159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.641159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.771009 (E_RNA) where: Base-Base interactions energy: -421.984 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.002 local terms energy: -160.784214 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -47.905 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: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -586.317425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.317425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.346275 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.000 local terms energy: -160.359898 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.029 (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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -567.837570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.837570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.293878 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -158.376 Base-Backbone interact. energy: -0.002 local terms energy: -152.257201 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -563.311890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.311890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.564628 (E_RNA) where: Base-Base interactions energy: -406.774 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.001 local terms energy: -158.600857 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -569.961699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.961699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.257545 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.000 local terms energy: -161.238778 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -558.088090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.088090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.268791 (E_RNA) where: Base-Base interactions energy: -409.459 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.001 local terms energy: -148.809400 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.352 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: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -538.623538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.623538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.987400 (E_RNA) where: Base-Base interactions energy: -392.697 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.036 local terms energy: -146.254971 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -46.684 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: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -540.008609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.008609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.483837 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.246 local terms energy: -130.527543 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -532.502651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.502651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.145871 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -144.601 Base-Backbone interact. energy: -0.001 local terms energy: -140.439399 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -49.784 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -495.533651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.533651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.659336 (E_RNA) where: Base-Base interactions energy: -354.829 where: short stacking energy: -136.757 Base-Backbone interact. energy: 0.203 local terms energy: -142.442635 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -584.107470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.107470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.561415 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.659 local terms energy: -161.754646 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -50.589 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -575.206802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.206802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.428113 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.006 local terms energy: -161.470752 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -49.452 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -575.979717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.979717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.167264 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.001 local terms energy: -158.571666 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.068 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: 367 Temperature: 1.050000 Total energy: -578.330355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.431852 (E_RNA) where: Base-Base interactions energy: -423.524 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.018 local terms energy: -156.261918 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -556.584820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.584820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.815548 (E_RNA) where: Base-Base interactions energy: -401.717 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.024 local terms energy: -155.075259 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -555.555224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.818538 (E_RNA) where: Base-Base interactions energy: -405.888 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.003 local terms energy: -149.928010 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -49.581 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: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -559.385710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.385710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.239927 (E_RNA) where: Base-Base interactions energy: -414.320 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.007 local terms energy: -145.913129 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -552.568099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.568099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.020587 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.131 local terms energy: -142.533884 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -47.680 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: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -527.412307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.412307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.291747 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.001 local terms energy: -139.833052 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -477.398125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.398125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.841266 (E_RNA) where: Base-Base interactions energy: -362.354 where: short stacking energy: -133.831 Base-Backbone interact. energy: -0.114 local terms energy: -118.215416 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -591.349495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.349495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.465825 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.001 local terms energy: -155.818336 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -582.520299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.520299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.101692 (E_RNA) where: Base-Base interactions energy: -427.100 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.003 local terms energy: -155.999391 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -48.549 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: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -575.087131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.087131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254433 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.001 local terms energy: -154.386314 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.655 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: 368 Temperature: 1.050000 Total energy: -580.239857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.239857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405274 (E_RNA) where: Base-Base interactions energy: -423.309 where: short stacking energy: -165.572 Base-Backbone interact. energy: 0.206 local terms energy: -160.014016 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -569.943398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.943398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081029 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.001 local terms energy: -152.411104 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.598 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: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -554.574672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.210074 (E_RNA) where: Base-Base interactions energy: -406.077 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.002 local terms energy: -149.130572 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -47.683 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -552.734081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.734081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.069671 (E_RNA) where: Base-Base interactions energy: -399.908 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.590 local terms energy: -156.698733 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -536.356108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.356108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.892578 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.296 local terms energy: -139.245560 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.554 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -535.380578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.380578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.118563 (E_RNA) where: Base-Base interactions energy: -400.881 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.009 local terms energy: -135.228720 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -467.656375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.656375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.507096 (E_RNA) where: Base-Base interactions energy: -357.422 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.190 local terms energy: -122.122971 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -585.906355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.906355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.305084 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.004 local terms energy: -162.618017 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -580.512814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.512814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.976107 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.001 local terms energy: -155.791762 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -581.788222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.788222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.563649 (E_RNA) where: Base-Base interactions energy: -422.889 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.001 local terms energy: -159.674123 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -574.345109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.345109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550806 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.001 local terms energy: -154.396193 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -50.125 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: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -560.923480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491822 (E_RNA) where: Base-Base interactions energy: -408.527 where: short stacking energy: -152.432 Base-Backbone interact. energy: 1.073 local terms energy: -154.038102 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -556.048939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.048939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.616280 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.002 local terms energy: -147.025295 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -554.073679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.073679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.394399 (E_RNA) where: Base-Base interactions energy: -410.586 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.002 local terms energy: -145.149699 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -535.756243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.756243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.955286 (E_RNA) where: Base-Base interactions energy: -411.307 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.004 local terms energy: -124.644439 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -47.201 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -514.190799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.190799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.227838 (E_RNA) where: Base-Base interactions energy: -376.736 where: short stacking energy: -138.488 Base-Backbone interact. energy: 0.337 local terms energy: -138.828320 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -485.962849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.962849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.497768 (E_RNA) where: Base-Base interactions energy: -348.928 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.778 local terms energy: -141.242765 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -597.746402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.746402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.914988 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.002 local terms energy: -166.761848 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -49.771 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -576.106444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.106444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.299031 (E_RNA) where: Base-Base interactions energy: -417.579 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.003 local terms energy: -158.716546 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -583.958899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.958899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.246726 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -161.929 Base-Backbone interact. energy: 1.058 local terms energy: -164.792632 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -573.342690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.342690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071939 (E_RNA) where: Base-Base interactions energy: -413.297 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.001 local terms energy: -160.774680 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -47.703 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: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -562.826619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.281893 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.000 local terms energy: -159.355744 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -562.337747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.337747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.001222 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.407 local terms energy: -152.061755 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -48.836 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -556.513856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.513856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.063555 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.001 local terms energy: -158.632181 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -46.630 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: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -536.561903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.561903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.142916 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.593 local terms energy: -138.847597 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -50.303 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -502.400795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.400795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.121438 (E_RNA) where: Base-Base interactions energy: -367.555 where: short stacking energy: -133.588 Base-Backbone interact. energy: -0.003 local terms energy: -135.563096 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -43.091 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -479.841471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.841471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.008915 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -137.107 Base-Backbone interact. energy: 0.154 local terms energy: -124.073000 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -593.073020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.073020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.493286 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.004 local terms energy: -169.860889 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -587.308071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.779009 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.000 local terms energy: -166.671062 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.517 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -572.652705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.141008 (E_RNA) where: Base-Base interactions energy: -418.490 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.001 local terms energy: -154.650248 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -50.975 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -571.883931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.883931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472343 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.000 local terms energy: -161.876484 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -566.829409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.829409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.236398 (E_RNA) where: Base-Base interactions energy: -409.211 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.017 local terms energy: -158.008207 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -51.006 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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -548.602273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.602273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.879477 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.441 local terms energy: -148.215367 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -545.201783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.201783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.723032 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.294 local terms energy: -135.124481 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -49.734 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -548.797827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.797827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.176799 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.010 local terms energy: -147.312959 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -509.402432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.402432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.084267 (E_RNA) where: Base-Base interactions energy: -374.101 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.009 local terms energy: -135.974308 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -43.600 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -478.775978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.775978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.765518 (E_RNA) where: Base-Base interactions energy: -362.995 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.837 local terms energy: -123.306011 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -584.854615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.854615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.024031 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.008 local terms energy: -164.964449 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -51.134 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: 372 Temperature: 0.950000 Total energy: -582.948707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.987695 (E_RNA) where: Base-Base interactions energy: -424.636 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.001 local terms energy: -158.350711 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -562.878742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.878742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.163873 (E_RNA) where: Base-Base interactions energy: -414.952 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.003 local terms energy: -148.208863 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -45.616 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: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -566.374614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.374614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.910191 (E_RNA) where: Base-Base interactions energy: -415.282 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.000 local terms energy: -151.627660 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -556.266412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.483542 (E_RNA) where: Base-Base interactions energy: -417.135 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.008 local terms energy: -140.134325 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -557.478442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.478442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.849980 (E_RNA) where: Base-Base interactions energy: -407.996 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.066 local terms energy: -151.288469 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -554.709424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.780543 (E_RNA) where: Base-Base interactions energy: -407.822 where: short stacking energy: -153.728 Base-Backbone interact. energy: -0.003 local terms energy: -147.285362 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -541.415853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.415853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.785488 (E_RNA) where: Base-Base interactions energy: -406.952 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.002 local terms energy: -134.899273 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.370 (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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -483.267747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.267747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.030967 (E_RNA) where: Base-Base interactions energy: -355.252 where: short stacking energy: -140.846 Base-Backbone interact. energy: 0.344 local terms energy: -132.490073 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -524.422786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.422786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.715136 (E_RNA) where: Base-Base interactions energy: -390.522 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.009 local terms energy: -134.184772 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -45.192 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -584.929850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.929850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.179129 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.013 local terms energy: -162.905183 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -586.375772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.375772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.570931 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.240 local terms energy: -161.807764 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -575.941520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.941520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434645 (E_RNA) where: Base-Base interactions energy: -415.048 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.000 local terms energy: -161.386196 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -571.175832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.175832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367234 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.001 local terms energy: -150.234238 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.191 (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: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -558.281294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.281294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.450806 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.012 local terms energy: -152.052841 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -553.531784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.531784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.637018 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -150.585 Base-Backbone interact. energy: -0.007 local terms energy: -152.750807 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -48.995 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -548.063535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.063535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.264704 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.002 local terms energy: -137.511699 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -527.703808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.703808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.905400 (E_RNA) where: Base-Base interactions energy: -396.811 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.003 local terms energy: -133.268356 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -496.330170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.330170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.371668 (E_RNA) where: Base-Base interactions energy: -351.532 where: short stacking energy: -133.272 Base-Backbone interact. energy: 0.049 local terms energy: -151.138412 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -519.062114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.062114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.992978 (E_RNA) where: Base-Base interactions energy: -378.977 where: short stacking energy: -140.032 Base-Backbone interact. energy: -0.006 local terms energy: -141.010324 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -45.943 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: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -592.437459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.437459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.900066 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.239 local terms energy: -169.999542 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -586.429297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.429297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.681208 (E_RNA) where: Base-Base interactions energy: -420.886 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.002 local terms energy: -165.793272 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.559 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -563.584742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.584742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.740600 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.285 local terms energy: -140.695933 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -565.638603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.638603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.919576 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.124 local terms energy: -153.615604 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -567.313108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.613687 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.001 local terms energy: -148.515919 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.265 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -559.182510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.182510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.712971 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.002 local terms energy: -149.729105 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.654 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: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -553.568298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.568298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.195813 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.260 local terms energy: -149.194029 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -49.849 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: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -534.603742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.603742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.723627 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -148.646 Base-Backbone interact. energy: -0.149 local terms energy: -145.507009 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -515.489592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.489592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.657465 (E_RNA) where: Base-Base interactions energy: -387.456 where: short stacking energy: -139.394 Base-Backbone interact. energy: -0.003 local terms energy: -128.198163 where: bonds (distance) C4'-P energy: -9.574 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -44.007 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -477.274165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.274165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.467440 (E_RNA) where: Base-Base interactions energy: -355.942 where: short stacking energy: -134.448 Base-Backbone interact. energy: -0.745 local terms energy: -126.780150 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -591.123005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.409806 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.004 local terms energy: -162.825969 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -49.134 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -577.812558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.097532 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.124 local terms energy: -160.782505 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -576.995970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.995970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.326312 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.002 local terms energy: -156.346490 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -574.264760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.264760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.400293 (E_RNA) where: Base-Base interactions energy: -423.950 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.041 local terms energy: -150.409617 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -558.090648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.090648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.361967 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.019 local terms energy: -146.080644 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -554.642775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.642775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963788 (E_RNA) where: Base-Base interactions energy: -406.892 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.001 local terms energy: -148.071130 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -546.799033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.799033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.378258 (E_RNA) where: Base-Base interactions energy: -396.853 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.009 local terms energy: -151.599158 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -534.230551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.230551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.067100 (E_RNA) where: Base-Base interactions energy: -393.916 where: short stacking energy: -149.650 Base-Backbone interact. energy: 2.594 local terms energy: -143.913647 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -526.135565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.135565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.069949 (E_RNA) where: Base-Base interactions energy: -391.360 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.006 local terms energy: -135.765088 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -491.857523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.857523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.618314 (E_RNA) where: Base-Base interactions energy: -364.495 where: short stacking energy: -138.786 Base-Backbone interact. energy: -0.798 local terms energy: -129.325823 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -582.246569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.246569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.427344 (E_RNA) where: Base-Base interactions energy: -422.103 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.003 local terms energy: -162.755016 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -583.717618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946503 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.042 local terms energy: -155.904663 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -581.052935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.232774 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.754 local terms energy: -155.769386 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -49.173 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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -564.547484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.547484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.687081 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.001 local terms energy: -151.983697 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -559.576343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.007228 (E_RNA) where: Base-Base interactions energy: -412.459 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.094 local terms energy: -147.453790 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -47.266 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -562.514207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.514207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.082966 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.002 local terms energy: -152.999732 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -546.131531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.131531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.574761 (E_RNA) where: Base-Base interactions energy: -404.029 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.010 local terms energy: -142.854774 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -534.995345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.995345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.521231 (E_RNA) where: Base-Base interactions energy: -402.591 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.003 local terms energy: -132.927464 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -49.369 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -517.197208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.197208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.003564 (E_RNA) where: Base-Base interactions energy: -392.763 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.315 local terms energy: -124.925577 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -46.845 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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -506.217148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.217148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.454776 (E_RNA) where: Base-Base interactions energy: -371.771 where: short stacking energy: -135.442 Base-Backbone interact. energy: -0.733 local terms energy: -133.950981 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -42.339 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -583.850697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.850697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178877 (E_RNA) where: Base-Base interactions energy: -429.933 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.003 local terms energy: -155.037009 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -586.019222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.019222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097818 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.010 local terms energy: -163.153024 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -580.600770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.600770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.800488 (E_RNA) where: Base-Base interactions energy: -416.070 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.042 local terms energy: -165.198360 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -569.744135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.744135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.281579 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.003 local terms energy: -149.974885 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -561.390167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.630118 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.001 local terms energy: -154.962151 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -552.239677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.239677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.863146 (E_RNA) where: Base-Base interactions energy: -401.556 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.009 local terms energy: -151.297764 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -51.007 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: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -540.416781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.416781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.211170 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.001 local terms energy: -143.207396 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -538.299903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.299903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.781600 (E_RNA) where: Base-Base interactions energy: -389.454 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.036 local terms energy: -149.291648 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -537.912767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.912767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.343149 (E_RNA) where: Base-Base interactions energy: -398.229 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.001 local terms energy: -140.113225 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -47.082 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -511.570778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.570778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.387190 (E_RNA) where: Base-Base interactions energy: -378.620 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.407 local terms energy: -133.360910 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -42.856 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -587.648667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.648667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.855561 (E_RNA) where: Base-Base interactions energy: -426.374 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.286 local terms energy: -161.195226 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -573.308026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.308026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.664637 (E_RNA) where: Base-Base interactions energy: -411.725 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.007 local terms energy: -161.932849 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -571.217851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.217851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.667580 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.002 local terms energy: -164.255373 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -583.534804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.534804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.999009 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.003 local terms energy: -162.175325 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -554.458529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.458529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.782033 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -144.189 Base-Backbone interact. energy: 0.217 local terms energy: -158.132322 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -553.170156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.170156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.274960 (E_RNA) where: Base-Base interactions energy: -404.690 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.313 local terms energy: -148.551205 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -542.757364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.110400 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -146.875 Base-Backbone interact. energy: -0.135 local terms energy: -139.138079 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -539.911201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.911201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.197344 (E_RNA) where: Base-Base interactions energy: -398.571 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.001 local terms energy: -141.625568 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -534.207200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.207200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.814806 (E_RNA) where: Base-Base interactions energy: -400.421 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.777 local terms energy: -133.617280 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -44.828 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -528.351271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.351271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524135 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.159 local terms energy: -121.987083 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -7.131 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -46.035 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -593.739908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.739908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.829447 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.002 local terms energy: -168.222012 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -52.139 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: 379 Temperature: 0.950000 Total energy: -589.062606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.062606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.332155 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.002 local terms energy: -165.551968 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -558.609835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.609835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.208246 (E_RNA) where: Base-Base interactions energy: -402.466 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.030 local terms energy: -156.711603 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -558.236762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.313199 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -154.324 Base-Backbone interact. energy: -0.017 local terms energy: -150.984015 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -552.043615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.043615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.716420 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.006 local terms energy: -150.002437 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -552.243456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.243456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524559 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.003 local terms energy: -138.982535 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -555.390385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.390385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.995820 (E_RNA) where: Base-Base interactions energy: -397.456 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.009 local terms energy: -158.530697 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -545.581435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.581435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.470621 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -149.435 Base-Backbone interact. energy: 0.975 local terms energy: -144.891559 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -507.589309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.589309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.119266 (E_RNA) where: Base-Base interactions energy: -378.158 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.256 local terms energy: -129.705408 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -42.763 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -513.512999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.512999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.045393 (E_RNA) where: Base-Base interactions energy: -384.617 where: short stacking energy: -143.266 Base-Backbone interact. energy: -0.005 local terms energy: -129.423684 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -45.201 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: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -591.241638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.241638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.569360 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.000 local terms energy: -169.843910 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -593.760356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.760356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879461 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.002 local terms energy: -169.702199 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -571.688875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.688875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.122909 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.009 local terms energy: -163.911916 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.137 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: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -550.482654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.674958 (E_RNA) where: Base-Base interactions energy: -401.917 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.166 local terms energy: -148.591699 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -555.914351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.914351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065555 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.052 local terms energy: -155.345759 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -553.233720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.233720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.495988 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.003 local terms energy: -149.991992 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -549.462492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.462492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.060230 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.047 local terms energy: -144.085439 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -49.501 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: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -546.839465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.839465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.855715 (E_RNA) where: Base-Base interactions energy: -395.210 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.153 local terms energy: -152.492464 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -496.827892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.827892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.401040 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -143.247 Base-Backbone interact. energy: -0.471 local terms energy: -116.181997 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -523.292530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.292530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.723872 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -147.696 Base-Backbone interact. energy: 0.004 local terms energy: -130.990017 where: bonds (distance) C4'-P energy: -9.171 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -593.618233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.618233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.825082 (E_RNA) where: Base-Base interactions energy: -428.438 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.217 local terms energy: -165.170026 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -584.052141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.052141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070073 (E_RNA) where: Base-Base interactions energy: -427.047 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.450 local terms energy: -157.572498 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -50.401 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -574.365852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.365852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031376 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.002 local terms energy: -154.957910 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -571.616449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852148 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.001 local terms energy: -162.166910 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -544.351578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.351578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.851093 (E_RNA) where: Base-Base interactions energy: -401.442 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.042 local terms energy: -143.367457 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -49.306 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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -566.571830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.571830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.922633 (E_RNA) where: Base-Base interactions energy: -406.322 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.238 local terms energy: -160.361871 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.915 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: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -552.971404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.971404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.326782 (E_RNA) where: Base-Base interactions energy: -412.918 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.001 local terms energy: -140.407883 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -537.202065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.202065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.697900 (E_RNA) where: Base-Base interactions energy: -395.342 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.004 local terms energy: -142.351590 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -48.519 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -491.885118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.885118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.966168 (E_RNA) where: Base-Base interactions energy: -366.204 where: short stacking energy: -135.562 Base-Backbone interact. energy: -0.241 local terms energy: -126.521163 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -542.604264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.604264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.251323 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.072 local terms energy: -151.847033 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -610.851108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.851108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.290558 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.000 local terms energy: -176.157133 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -580.818378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.818378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.101065 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.002 local terms energy: -162.976019 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.879 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: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -572.503210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.157127 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.015 local terms energy: -151.240052 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -48.082 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: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -566.691054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.691054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251594 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.006 local terms energy: -153.181369 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -47.791 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -567.767858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.767858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.133052 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.001 local terms energy: -157.179313 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -525.009959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.009959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.014445 (E_RNA) where: Base-Base interactions energy: -396.939 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.070 local terms energy: -129.005431 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -42.468 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: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -552.979776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.979776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.306814 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.005 local terms energy: -142.699593 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -47.223 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -539.267439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.267439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.101607 (E_RNA) where: Base-Base interactions energy: -397.407 where: short stacking energy: -147.450 Base-Backbone interact. energy: -0.104 local terms energy: -142.589785 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -50.033 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: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -535.466106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.466106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.816784 (E_RNA) where: Base-Base interactions energy: -393.322 where: short stacking energy: -150.871 Base-Backbone interact. energy: -0.002 local terms energy: -143.561931 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -512.559147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.559147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.127360 (E_RNA) where: Base-Base interactions energy: -379.748 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.236 local terms energy: -133.142919 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -45.208 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -596.935069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.935069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.130956 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.000 local terms energy: -169.840495 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -585.756679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.756679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.030787 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.001 local terms energy: -160.760677 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -51.273 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -572.079273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.959811 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.007 local terms energy: -162.059537 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.401 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: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -581.268983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.268983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.390778 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.365 local terms energy: -163.873176 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.888 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: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -578.595809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.595809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.950053 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.000 local terms energy: -158.925685 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -554.278071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.240296 (E_RNA) where: Base-Base interactions energy: -401.173 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.064 local terms energy: -154.004098 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.869 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: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -527.329591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.329591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.238536 (E_RNA) where: Base-Base interactions energy: -400.816 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.086 local terms energy: -127.336724 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -552.064141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.064141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498286 (E_RNA) where: Base-Base interactions energy: -400.957 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.004 local terms energy: -151.537065 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -49.492 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: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -535.268440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.268440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.666663 (E_RNA) where: Base-Base interactions energy: -379.563 where: short stacking energy: -143.575 Base-Backbone interact. energy: -0.012 local terms energy: -156.092263 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -47.655 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -510.230849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.230849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.070841 (E_RNA) where: Base-Base interactions energy: -377.175 where: short stacking energy: -133.955 Base-Backbone interact. energy: -0.422 local terms energy: -133.474126 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -599.117930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.117930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.374545 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.001 local terms energy: -171.268372 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -585.646324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.646324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.053477 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.003 local terms energy: -162.368116 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -577.362224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.362224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656031 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.001 local terms energy: -151.901726 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.038 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -574.504683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.504683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.603095 (E_RNA) where: Base-Base interactions energy: -414.487 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.001 local terms energy: -160.115617 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -52.077 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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -570.964398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.964398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.792169 (E_RNA) where: Base-Base interactions energy: -420.743 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.002 local terms energy: -151.047301 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -571.343678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469263 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.050 local terms energy: -150.333493 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.685 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -532.755683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.755683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.424488 (E_RNA) where: Base-Base interactions energy: -391.548 where: short stacking energy: -150.158 Base-Backbone interact. energy: -0.033 local terms energy: -141.843545 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -522.551071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.551071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.823410 (E_RNA) where: Base-Base interactions energy: -379.701 where: short stacking energy: -138.094 Base-Backbone interact. energy: -0.095 local terms energy: -143.053970 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -541.863000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.863000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.506769 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.102 local terms energy: -143.085981 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -48.789 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -504.535318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.535318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.949370 (E_RNA) where: Base-Base interactions energy: -384.304 where: short stacking energy: -140.009 Base-Backbone interact. energy: 0.127 local terms energy: -120.772664 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -600.296217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.296217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.420907 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.122 local terms energy: -171.866428 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -581.159302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.159302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.264200 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.019 local terms energy: -157.598685 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -572.781180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.924963 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.045 local terms energy: -160.739062 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -581.135744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.135744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.364479 (E_RNA) where: Base-Base interactions energy: -419.552 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.001 local terms energy: -161.812432 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -561.483707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.483707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.647708 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -158.195 Base-Backbone interact. energy: -0.016 local terms energy: -148.096207 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -558.348380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.348380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.742357 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.010 local terms energy: -146.269469 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -551.845755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.845755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.166667 (E_RNA) where: Base-Base interactions energy: -411.807 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.358 local terms energy: -140.001329 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -554.917188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.917188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.740052 (E_RNA) where: Base-Base interactions energy: -401.258 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.001 local terms energy: -154.523894 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -517.208881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.208881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.954782 (E_RNA) where: Base-Base interactions energy: -386.972 where: short stacking energy: -143.090 Base-Backbone interact. energy: -0.207 local terms energy: -131.594770 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -507.940192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.940192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.531014 (E_RNA) where: Base-Base interactions energy: -364.029 where: short stacking energy: -132.768 Base-Backbone interact. energy: -0.131 local terms energy: -145.370529 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -591.989912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.989912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.105915 (E_RNA) where: Base-Base interactions energy: -422.946 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.004 local terms energy: -169.324454 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -600.737603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.895310 (E_RNA) where: Base-Base interactions energy: -439.309 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.001 local terms energy: -161.585382 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -51.944 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -584.690996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.714759 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.004 local terms energy: -158.635415 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -576.334581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.334581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.123612 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.241 local terms energy: -157.864624 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -571.850895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673980 (E_RNA) where: Base-Base interactions energy: -419.419 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.024 local terms energy: -154.771873 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -561.103607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.103607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505487 (E_RNA) where: Base-Base interactions energy: -404.738 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.006 local terms energy: -156.761186 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.044 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: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -558.626908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.626908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.261886 (E_RNA) where: Base-Base interactions energy: -411.908 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.158 local terms energy: -147.195055 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -556.794308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.138615 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.003 local terms energy: -141.976927 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.915 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: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -491.583937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.583937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.446083 (E_RNA) where: Base-Base interactions energy: -372.733 where: short stacking energy: -136.829 Base-Backbone interact. energy: 0.220 local terms energy: -121.569970 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -507.762788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.762788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.845268 (E_RNA) where: Base-Base interactions energy: -373.938 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.119 local terms energy: -134.788032 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -594.253349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.570541 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.001 local terms energy: -172.304620 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -588.138453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.138453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.418547 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.002 local terms energy: -165.910956 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -586.612639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.612639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.187945 (E_RNA) where: Base-Base interactions energy: -417.557 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.123 local terms energy: -169.507966 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.878 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: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -577.021341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.021341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.059472 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.001 local terms energy: -156.474334 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -567.801092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.125195 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.004 local terms energy: -150.715451 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -562.910057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.910057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.166078 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.001 local terms energy: -153.535370 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -550.404046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.404046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.974887 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.000 local terms energy: -149.758125 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -545.258676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.258676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.149807 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.004 local terms energy: -142.516585 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -507.038397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.038397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.810073 (E_RNA) where: Base-Base interactions energy: -364.576 where: short stacking energy: -130.759 Base-Backbone interact. energy: -0.161 local terms energy: -143.073044 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -41.708 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: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -516.686991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.686991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.394740 (E_RNA) where: Base-Base interactions energy: -390.608 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.508 local terms energy: -126.278842 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -42.933 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: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -588.457626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.521342 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -162.580 Base-Backbone interact. energy: 0.204 local terms energy: -164.702212 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.706 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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -587.759145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.759145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953962 (E_RNA) where: Base-Base interactions energy: -427.083 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.007 local terms energy: -160.864243 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -576.659663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.659663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.802628 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.476 local terms energy: -150.997282 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -572.767497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.767497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.924625 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.731 local terms energy: -156.685870 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -564.089696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.089696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.617562 (E_RNA) where: Base-Base interactions energy: -412.035 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.003 local terms energy: -152.579966 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -551.294024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.294024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.648433 (E_RNA) where: Base-Base interactions energy: -407.646 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.488 local terms energy: -143.723588 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -557.214851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365833 (E_RNA) where: Base-Base interactions energy: -398.171 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.001 local terms energy: -159.193913 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -50.348 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: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -547.997185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.997185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.222007 (E_RNA) where: Base-Base interactions energy: -403.463 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.009 local terms energy: -144.975444 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -507.743419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.743419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.372587 (E_RNA) where: Base-Base interactions energy: -383.215 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.103 local terms energy: -125.054717 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -498.472767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.472767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.862964 (E_RNA) where: Base-Base interactions energy: -374.003 where: short stacking energy: -134.943 Base-Backbone interact. energy: -0.357 local terms energy: -124.503553 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -41.322 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -592.679148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.679148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.152605 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.294 local terms energy: -168.389470 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -590.392666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.392666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.443655 (E_RNA) where: Base-Base interactions energy: -430.280 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.001 local terms energy: -160.163195 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -577.189907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315401 (E_RNA) where: Base-Base interactions energy: -414.101 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.002 local terms energy: -163.212097 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -580.716466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955535 (E_RNA) where: Base-Base interactions energy: -423.220 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.001 local terms energy: -158.719851 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -562.258016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.258016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.416549 (E_RNA) where: Base-Base interactions energy: -399.817 where: short stacking energy: -145.677 Base-Backbone interact. energy: -0.001 local terms energy: -162.598218 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -49.609 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: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -543.443474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.443474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.576141 (E_RNA) where: Base-Base interactions energy: -409.234 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.007 local terms energy: -134.335761 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -48.676 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -556.939886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.939886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.059023 (E_RNA) where: Base-Base interactions energy: -407.911 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.022 local terms energy: -149.125796 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -49.851 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: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -513.132418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.132418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.661851 (E_RNA) where: Base-Base interactions energy: -384.299 where: short stacking energy: -149.013 Base-Backbone interact. energy: 0.868 local terms energy: -131.666069 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -535.158332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.158332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.703009 (E_RNA) where: Base-Base interactions energy: -392.227 where: short stacking energy: -147.570 Base-Backbone interact. energy: -0.001 local terms energy: -143.800581 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -507.415110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.415110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.695690 (E_RNA) where: Base-Base interactions energy: -366.234 where: short stacking energy: -135.781 Base-Backbone interact. energy: -0.334 local terms energy: -141.127582 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -40.965 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: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -596.209902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.209902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.496881 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.002 local terms energy: -164.339132 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -588.333680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.333680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.506712 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.001 local terms energy: -160.376308 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -51.091 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: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -574.328530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.328530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.538481 (E_RNA) where: Base-Base interactions energy: -419.749 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.002 local terms energy: -154.910689 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -575.338811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.338811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.816589 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.000 local terms energy: -155.412591 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -561.971332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.971332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.457772 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.212 local terms energy: -156.475102 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -543.249168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.249168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.544127 (E_RNA) where: Base-Base interactions energy: -398.432 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.005 local terms energy: -145.106951 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -45.231 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: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -533.112219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.112219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.722072 (E_RNA) where: Base-Base interactions energy: -380.763 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.391 local terms energy: -152.567539 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -547.278482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.278482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.759585 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.032 local terms energy: -145.224643 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -49.524 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: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -546.345098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.345098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.665288 (E_RNA) where: Base-Base interactions energy: -404.338 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.001 local terms energy: -142.326466 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -50.914 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: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -525.508132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.194518 (E_RNA) where: Base-Base interactions energy: -385.478 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.721 local terms energy: -139.995534 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -42.976 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -590.670318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.670318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943017 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.123 local terms energy: -166.196408 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -579.086446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145966 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.017 local terms energy: -157.312619 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -586.057024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.057024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.680750 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.041 local terms energy: -158.057024 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -51.886 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: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -584.683971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.683971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.986126 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.001 local terms energy: -161.312661 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -572.611732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.611732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.193444 (E_RNA) where: Base-Base interactions energy: -413.514 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.001 local terms energy: -159.678775 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -544.602590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.602590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.868079 (E_RNA) where: Base-Base interactions energy: -408.247 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.106 local terms energy: -136.515397 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -41.157 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: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -539.115473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.115473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.357158 (E_RNA) where: Base-Base interactions energy: -399.962 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.147 local terms energy: -139.247473 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -48.298 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -537.332515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.332515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.029393 (E_RNA) where: Base-Base interactions energy: -392.411 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.010 local terms energy: -145.608029 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -541.549064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.549064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.058595 (E_RNA) where: Base-Base interactions energy: -399.147 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.053 local terms energy: -142.859253 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.915 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: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -515.634493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.634493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.177452 (E_RNA) where: Base-Base interactions energy: -384.035 where: short stacking energy: -138.282 Base-Backbone interact. energy: -0.299 local terms energy: -131.842947 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -603.415860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.415860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.700905 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.001 local terms energy: -171.055354 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -51.172 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: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -586.346500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.715162 (E_RNA) where: Base-Base interactions energy: -424.721 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.042 local terms energy: -161.952913 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -596.006220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.006220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.159205 (E_RNA) where: Base-Base interactions energy: -434.011 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.001 local terms energy: -162.147284 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -567.812106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.812106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.356487 (E_RNA) where: Base-Base interactions energy: -418.905 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.001 local terms energy: -149.450006 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -568.506127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.506127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.812117 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.243 local terms energy: -150.046569 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -49.835 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -538.316619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.316619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.038236 (E_RNA) where: Base-Base interactions energy: -396.753 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.519 local terms energy: -141.766742 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -539.839306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.839306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.418593 (E_RNA) where: Base-Base interactions energy: -400.229 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.138 local terms energy: -140.978548 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -533.225117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.225117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.462927 (E_RNA) where: Base-Base interactions energy: -397.748 where: short stacking energy: -146.641 Base-Backbone interact. energy: -0.005 local terms energy: -135.709814 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -48.359 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -538.553572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.553572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.613136 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.005 local terms energy: -140.170118 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -497.606708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.606708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.612383 (E_RNA) where: Base-Base interactions energy: -362.834 where: short stacking energy: -136.139 Base-Backbone interact. energy: -0.493 local terms energy: -135.812707 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -601.372121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.372121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828042 (E_RNA) where: Base-Base interactions energy: -435.680 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.001 local terms energy: -166.147897 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -588.465174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.465174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.660128 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.002 local terms energy: -154.485249 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -579.319694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.319694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.477987 (E_RNA) where: Base-Base interactions energy: -419.834 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.001 local terms energy: -159.643468 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -52.836 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -574.232596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.232596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.579819 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.033 local terms energy: -161.797041 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.789 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: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -558.507665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.507665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402297 (E_RNA) where: Base-Base interactions energy: -400.179 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.006 local terms energy: -160.013996 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -544.956183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.956183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.319552 (E_RNA) where: Base-Base interactions energy: -396.176 where: short stacking energy: -148.180 Base-Backbone interact. energy: -0.041 local terms energy: -149.102977 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -535.370090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.370090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.857126 (E_RNA) where: Base-Base interactions energy: -394.756 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.353 local terms energy: -140.980177 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -547.237879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.237879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.513180 (E_RNA) where: Base-Base interactions energy: -398.934 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.002 local terms energy: -148.577101 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -520.348287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.348287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.037607 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.761 local terms energy: -132.861731 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -46.191 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -496.329188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.329188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.061437 (E_RNA) where: Base-Base interactions energy: -360.299 where: short stacking energy: -133.206 Base-Backbone interact. energy: -0.810 local terms energy: -136.952067 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -41.658 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: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -590.202069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.202069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454857 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.001 local terms energy: -165.783224 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -590.669294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.669294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.034705 (E_RNA) where: Base-Base interactions energy: -420.662 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.006 local terms energy: -170.367084 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -587.109518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.247674 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.003 local terms energy: -167.443086 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -563.270981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.270981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.699746 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.001 local terms energy: -152.020605 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -566.638829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.638829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.142612 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.280 local terms energy: -153.021881 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -552.726434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.726434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.805369 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.140 local terms energy: -149.544477 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.752 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: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -553.533233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.533233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.934813 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.124 local terms energy: -144.154765 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -49.325 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: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -515.698139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.698139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.637001 (E_RNA) where: Base-Base interactions energy: -389.675 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.340 local terms energy: -126.951794 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.939 (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: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -530.801135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.801135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.025255 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.063 local terms energy: -135.335013 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -47.098 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -484.582609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.582609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.025705 (E_RNA) where: Base-Base interactions energy: -365.106 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.305 local terms energy: -120.614566 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -41.890 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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -586.124599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.124599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.276631 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.000 local terms energy: -166.733958 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -581.755332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.071598 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.000 local terms energy: -160.656939 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.637 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -581.794201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.112523 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.238 local terms energy: -153.836346 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -570.665640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.665640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.338446 (E_RNA) where: Base-Base interactions energy: -418.203 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.005 local terms energy: -153.313107 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -557.671736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.671736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.199494 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.007 local terms energy: -151.949024 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -557.354672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.354672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.773587 (E_RNA) where: Base-Base interactions energy: -404.453 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.003 local terms energy: -153.317302 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -557.215813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.215813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.309974 (E_RNA) where: Base-Base interactions energy: -415.092 where: short stacking energy: -153.152 Base-Backbone interact. energy: 2.528 local terms energy: -144.745465 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -46.766 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -527.578353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.578353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.970498 (E_RNA) where: Base-Base interactions energy: -407.566 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.371 local terms energy: -120.355737 where: bonds (distance) C4'-P energy: -3.688 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -527.024435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.024435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.533568 (E_RNA) where: Base-Base interactions energy: -382.820 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.064 local terms energy: -144.648857 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -45.849 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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -480.486343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.486343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.538000 (E_RNA) where: Base-Base interactions energy: -363.960 where: short stacking energy: -132.752 Base-Backbone interact. energy: -0.415 local terms energy: -120.163280 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -596.596274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.596274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.924270 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.001 local terms energy: -167.806350 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -586.043069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.939729 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.006 local terms energy: -172.469760 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.897 (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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -573.507944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.507944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.952429 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.208 local terms energy: -160.656047 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -575.998080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.998080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.458470 (E_RNA) where: Base-Base interactions energy: -410.842 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.001 local terms energy: -165.615301 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -51.068 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: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -566.717429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.717429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.819980 (E_RNA) where: Base-Base interactions energy: -411.102 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.004 local terms energy: -155.714344 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -559.478690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.478690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.764277 (E_RNA) where: Base-Base interactions energy: -404.512 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.347 local terms energy: -154.905172 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -558.934165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.934165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.417492 (E_RNA) where: Base-Base interactions energy: -399.805 where: short stacking energy: -150.179 Base-Backbone interact. energy: 0.754 local terms energy: -160.366034 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.358 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: 396 Temperature: 1.250000 Total energy: -508.433836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.433836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.200568 (E_RNA) where: Base-Base interactions energy: -374.710 where: short stacking energy: -138.859 Base-Backbone interact. energy: -0.674 local terms energy: -133.816479 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -42.592 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: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -505.309916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.309916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.598415 (E_RNA) where: Base-Base interactions energy: -370.376 where: short stacking energy: -134.900 Base-Backbone interact. energy: -0.297 local terms energy: -134.926164 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -42.124 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -539.489236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.489236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556487 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.003 local terms energy: -141.507330 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -596.237682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.237682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.551497 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.588 local terms energy: -160.803092 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -48.933 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -586.163516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.163516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.569300 (E_RNA) where: Base-Base interactions energy: -420.578 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.001 local terms energy: -165.990222 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -579.174348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.174348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330052 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.001 local terms energy: -157.010025 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -569.421213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.421213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.536882 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.005 local terms energy: -149.220495 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -50.293 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: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -568.748717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.748717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.361640 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.001 local terms energy: -153.380068 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -49.579 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: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -555.034519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.034519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.234354 (E_RNA) where: Base-Base interactions energy: -403.596 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.016 local terms energy: -151.813939 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -544.448689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.448689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.975555 (E_RNA) where: Base-Base interactions energy: -392.133 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.003 local terms energy: -153.060274 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -530.263107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.263107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.816483 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -148.375 Base-Backbone interact. energy: -0.571 local terms energy: -133.796590 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -42.245 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -506.107071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.107071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.655994 (E_RNA) where: Base-Base interactions energy: -378.279 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.013 local terms energy: -128.363617 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -525.853334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.853334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.501187 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.005 local terms energy: -138.451051 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -50.142 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: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -585.355167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.711201 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.126 local terms energy: -168.480312 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.490 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -577.802172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.802172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.221823 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.164 local terms energy: -168.405867 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -576.694992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.694992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898872 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.000 local terms energy: -167.074404 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -569.817482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.817482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367553 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.008 local terms energy: -157.760694 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -556.988703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.988703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.450377 (E_RNA) where: Base-Base interactions energy: -402.627 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.042 local terms energy: -154.780953 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.170 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: 398 Temperature: 1.150000 Total energy: -552.002217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.002217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.263180 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.002 local terms energy: -144.132028 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -49.182 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: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -534.785588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.785588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.358263 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -145.363 Base-Backbone interact. energy: -0.541 local terms energy: -146.330214 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -534.718278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.718278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.640849 (E_RNA) where: Base-Base interactions energy: -396.521 where: short stacking energy: -147.893 Base-Backbone interact. energy: 0.152 local terms energy: -139.271282 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -539.594462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.594462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.211274 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -146.964 Base-Backbone interact. energy: 0.621 local terms energy: -154.925872 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -516.312019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.312019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.973957 (E_RNA) where: Base-Base interactions energy: -385.675 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.315 local terms energy: -130.983646 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -594.992469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.992469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.062110 (E_RNA) where: Base-Base interactions energy: -426.121 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.002 local terms energy: -168.938751 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -589.091927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.091927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.294266 (E_RNA) where: Base-Base interactions energy: -420.167 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.000 local terms energy: -169.126615 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -571.564416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.564416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.233557 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.002 local terms energy: -153.830087 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -577.790982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.790982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.333348 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.450 local terms energy: -156.564137 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -576.287464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.065502 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.288 local terms energy: -155.038591 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -567.110395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.110395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004229 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.001 local terms energy: -155.083830 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -50.007 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -525.527139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.527139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.252092 (E_RNA) where: Base-Base interactions energy: -385.567 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.616 local terms energy: -141.930979 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -548.235744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.235744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.855226 (E_RNA) where: Base-Base interactions energy: -394.912 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.139 local terms energy: -153.804944 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -537.930628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.930628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.318345 (E_RNA) where: Base-Base interactions energy: -387.142 where: short stacking energy: -140.036 Base-Backbone interact. energy: -0.002 local terms energy: -151.267254 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -506.562511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.562511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.449938 (E_RNA) where: Base-Base interactions energy: -370.035 where: short stacking energy: -142.462 Base-Backbone interact. energy: -0.324 local terms energy: -137.091008 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -44.919 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: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -591.285055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.285055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450050 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.002 local terms energy: -158.848315 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -51.031 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: 400 Temperature: 0.950000 Total energy: -589.568571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.568571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.639945 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.001 local terms energy: -166.951215 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -50.618 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -580.967287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.967287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.107602 (E_RNA) where: Base-Base interactions energy: -417.514 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.001 local terms energy: -163.953229 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -567.782477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.782477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997806 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -163.459 Base-Backbone interact. energy: 0.304 local terms energy: -151.008275 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.319 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: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -562.313079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.313079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.390497 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.005 local terms energy: -155.619147 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -50.111 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -567.289128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.289128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.328018 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.004 local terms energy: -152.245021 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -548.831506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.831506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.367130 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.006 local terms energy: -140.746155 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -532.940483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.940483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.151195 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.581 local terms energy: -137.849547 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -43.196 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -518.367465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.367465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.048190 (E_RNA) where: Base-Base interactions energy: -384.930 where: short stacking energy: -147.625 Base-Backbone interact. energy: -0.536 local terms energy: -133.582497 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -530.042936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.042936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.789529 (E_RNA) where: Base-Base interactions energy: -382.561 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.159 local terms energy: -148.069483 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -588.326844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.547593 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.041 local terms energy: -166.048237 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -585.437357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.437357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593523 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.001 local terms energy: -165.960541 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -582.547232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.547232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893550 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.001 local terms energy: -151.268640 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -50.315 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: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -566.392154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.392154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.538216 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.011 local terms energy: -150.680589 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -567.230900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.230900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487632 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.001 local terms energy: -155.015530 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.796 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: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -565.876144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.876144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112278 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.000 local terms energy: -153.653849 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -546.458312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.458312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.545930 (E_RNA) where: Base-Base interactions energy: -405.714 where: short stacking energy: -150.513 Base-Backbone interact. energy: -0.162 local terms energy: -140.670305 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -46.192 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: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -522.959550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.959550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.877459 (E_RNA) where: Base-Base interactions energy: -384.848 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.857 local terms energy: -138.172420 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -514.469957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.469957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.506683 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -145.198 Base-Backbone interact. energy: -0.451 local terms energy: -133.079947 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -532.550959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.550959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.474592 (E_RNA) where: Base-Base interactions energy: -386.588 where: short stacking energy: -141.008 Base-Backbone interact. energy: -0.102 local terms energy: -147.722385 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -595.963405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.963405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.075046 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.000 local terms energy: -159.752834 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.250 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: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -587.922074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.922074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.191507 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.002 local terms energy: -158.965048 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -574.847281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.847281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956886 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.307 local terms energy: -152.178808 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -570.032923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.032923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.354672 (E_RNA) where: Base-Base interactions energy: -422.169 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.002 local terms energy: -148.793311 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -566.059631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.059631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.048657 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.008 local terms energy: -153.399272 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -556.510460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.510460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.707647 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.044 local terms energy: -145.546562 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -523.695664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.695664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.789044 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.317 local terms energy: -137.332254 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -534.789068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.789068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.320819 (E_RNA) where: Base-Base interactions energy: -397.204 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.006 local terms energy: -138.111266 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -47.195 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: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -539.102019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.102019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.439007 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.242 local terms energy: -134.356296 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -468.778726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.778726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.938562 (E_RNA) where: Base-Base interactions energy: -361.847 where: short stacking energy: -129.771 Base-Backbone interact. energy: -0.473 local terms energy: -108.618413 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -590.894100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.894100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.944858 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.001 local terms energy: -157.385689 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -586.484872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.484872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608921 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.126 local terms energy: -162.885883 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -578.527960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.527960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.738214 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.001 local terms energy: -159.565937 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -52.404 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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -573.805745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.391433 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.001 local terms energy: -160.304051 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -563.592396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.592396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778997 (E_RNA) where: Base-Base interactions energy: -410.680 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.478 local terms energy: -152.715918 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -551.160816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.160816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.215101 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.288 local terms energy: -148.352816 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -44.801 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -517.294729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.294729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.627081 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.279 local terms energy: -122.811921 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -553.669170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565223 (E_RNA) where: Base-Base interactions energy: -414.179 where: short stacking energy: -163.015 Base-Backbone interact. energy: 0.254 local terms energy: -141.412963 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -525.985897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.985897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.054004 (E_RNA) where: Base-Base interactions energy: -391.000 where: short stacking energy: -151.042 Base-Backbone interact. energy: -0.006 local terms energy: -136.048055 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -487.162636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.162636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.314740 (E_RNA) where: Base-Base interactions energy: -366.326 where: short stacking energy: -137.153 Base-Backbone interact. energy: -0.755 local terms energy: -122.488940 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -581.661047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.661047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.745672 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.001 local terms energy: -156.631741 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.543 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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -594.193355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227779 (E_RNA) where: Base-Base interactions energy: -423.873 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.008 local terms energy: -170.346960 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -575.968685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356248 (E_RNA) where: Base-Base interactions energy: -413.219 where: short stacking energy: -161.405 Base-Backbone interact. energy: -1.361 local terms energy: -161.775682 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -48.796 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: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -581.166723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.166723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.557943 (E_RNA) where: Base-Base interactions energy: -421.452 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.042 local terms energy: -160.064457 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -51.762 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: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -565.090585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.090585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.301057 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -156.954 Base-Backbone interact. energy: 1.297 local terms energy: -153.420329 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -554.483849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.483849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200693 (E_RNA) where: Base-Base interactions energy: -413.381 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.241 local terms energy: -141.579130 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -550.024837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.024837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934012 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.018 local terms energy: -148.793966 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -520.057135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.057135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.666876 (E_RNA) where: Base-Base interactions energy: -382.942 where: short stacking energy: -138.363 Base-Backbone interact. energy: -0.003 local terms energy: -138.331849 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -531.102270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.102270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.866602 (E_RNA) where: Base-Base interactions energy: -388.255 where: short stacking energy: -148.471 Base-Backbone interact. energy: -0.004 local terms energy: -143.607536 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -480.915557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.915557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.953876 (E_RNA) where: Base-Base interactions energy: -357.967 where: short stacking energy: -137.621 Base-Backbone interact. energy: 2.261 local terms energy: -128.248485 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 3.038 (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: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -595.689051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.689051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763970 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.004 local terms energy: -167.945615 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -583.661519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.661519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.790307 (E_RNA) where: Base-Base interactions energy: -427.389 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.001 local terms energy: -156.400737 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -580.892686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.892686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.046898 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.003 local terms energy: -158.021599 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -569.855585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.855585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.455032 (E_RNA) where: Base-Base interactions energy: -410.338 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.587 local terms energy: -159.530282 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -566.254789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.254789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010869 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.006 local terms energy: -160.848376 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -554.794429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.794429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.242284 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.242 local terms energy: -143.312752 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -550.299917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.299917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.423163 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.001 local terms energy: -149.598099 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.736 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: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -512.354201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.354201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.371521 (E_RNA) where: Base-Base interactions energy: -386.052 where: short stacking energy: -148.341 Base-Backbone interact. energy: -0.001 local terms energy: -128.407180 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -515.419053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.419053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.922508 (E_RNA) where: Base-Base interactions energy: -385.028 where: short stacking energy: -136.178 Base-Backbone interact. energy: -0.462 local terms energy: -130.432780 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -44.183 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: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -469.381246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.381246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.125990 (E_RNA) where: Base-Base interactions energy: -346.937 where: short stacking energy: -130.470 Base-Backbone interact. energy: -0.566 local terms energy: -124.622968 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -594.314626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.314626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522480 (E_RNA) where: Base-Base interactions energy: -434.793 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.002 local terms energy: -159.727072 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -50.598 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: 406 Temperature: 0.950000 Total energy: -586.767344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.098507 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.006 local terms energy: -168.866460 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -579.020952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.020952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.448234 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.156 local terms energy: -163.159140 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -49.596 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: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -569.120658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.120658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.635688 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.122 local terms energy: -155.782423 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -569.896848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.896848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.092487 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.001 local terms energy: -153.786125 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -561.808301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.808301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571534 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.002 local terms energy: -151.688178 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.948 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -540.003628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.003628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.214420 (E_RNA) where: Base-Base interactions energy: -394.434 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.002 local terms energy: -145.778857 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -514.699797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.699797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.124761 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.011 local terms energy: -138.085595 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -513.050939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.050939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.366030 (E_RNA) where: Base-Base interactions energy: -381.881 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.006 local terms energy: -132.478649 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -464.800469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.800469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.684174 (E_RNA) where: Base-Base interactions energy: -347.496 where: short stacking energy: -131.765 Base-Backbone interact. energy: -0.057 local terms energy: -126.130630 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -595.348472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.348472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.463334 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.000 local terms energy: -167.180576 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -583.284644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.284644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.591476 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.007 local terms energy: -163.295394 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -588.743678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.908248 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.001 local terms energy: -158.372199 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.117 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -579.802231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.802231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.995432 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.041 local terms energy: -160.131019 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -569.648737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.648737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.141832 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.001 local terms energy: -164.209148 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -52.619 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -555.760324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.760324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150512 (E_RNA) where: Base-Base interactions energy: -407.842 where: short stacking energy: -154.045 Base-Backbone interact. energy: -0.015 local terms energy: -148.294102 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -546.712904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.712904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.940786 (E_RNA) where: Base-Base interactions energy: -401.232 where: short stacking energy: -150.301 Base-Backbone interact. energy: -0.002 local terms energy: -145.707372 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -47.877 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: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -535.854182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.854182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.517277 (E_RNA) where: Base-Base interactions energy: -399.349 where: short stacking energy: -149.713 Base-Backbone interact. energy: -0.073 local terms energy: -137.766437 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -526.648247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.648247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.804752 (E_RNA) where: Base-Base interactions energy: -377.341 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.707 local terms energy: -149.895572 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -466.736158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.736158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.050230 (E_RNA) where: Base-Base interactions energy: -330.351 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.006 local terms energy: -141.692894 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -44.720 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: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -590.090820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.090820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.297368 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.002 local terms energy: -162.627479 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -598.794153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.794153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.022065 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.238 local terms energy: -158.859639 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -50.118 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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -579.664334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.664334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.214549 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.001 local terms energy: -159.583688 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -573.646868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.401185 (E_RNA) where: Base-Base interactions energy: -418.847 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.008 local terms energy: -155.546448 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -563.782673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.782673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.896942 (E_RNA) where: Base-Base interactions energy: -415.564 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.001 local terms energy: -148.332381 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.574 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -553.396398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.396398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.690694 (E_RNA) where: Base-Base interactions energy: -405.107 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.525 local terms energy: -148.058443 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -536.624345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.624345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.853743 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -146.504 Base-Backbone interact. energy: -0.345 local terms energy: -137.403188 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -44.436 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: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -539.954079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.954079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.181555 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.006 local terms energy: -140.746388 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -47.497 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: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -530.439990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.439990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.062955 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.001 local terms energy: -138.023022 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -47.255 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: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -520.272501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.272501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.576531 (E_RNA) where: Base-Base interactions energy: -385.322 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.010 local terms energy: -135.245086 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -49.839 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: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -590.912884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.149321 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.001 local terms energy: -165.357612 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -49.941 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -589.168105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.168105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.402323 (E_RNA) where: Base-Base interactions energy: -427.935 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.240 local terms energy: -161.227437 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -586.511372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.511372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.714632 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.477 local terms energy: -163.622436 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -575.886282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.886282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.063347 (E_RNA) where: Base-Base interactions energy: -414.199 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.124 local terms energy: -161.739911 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -50.287 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -563.157524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.157524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.309067 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -158.593 Base-Backbone interact. energy: 0.237 local terms energy: -153.523466 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -554.442084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.442084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.746507 (E_RNA) where: Base-Base interactions energy: -401.382 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.019 local terms energy: -153.345237 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.658 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: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -548.191138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.191138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.603972 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.000 local terms energy: -147.202644 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -517.340557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.340557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.696413 (E_RNA) where: Base-Base interactions energy: -384.539 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.085 local terms energy: -133.072508 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -43.159 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: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -535.995930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.995930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.524029 (E_RNA) where: Base-Base interactions energy: -403.419 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.009 local terms energy: -134.092531 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -536.308186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.308186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.503561 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -152.716 Base-Backbone interact. energy: -0.003 local terms energy: -134.321516 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -47.716 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: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -589.623975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.623975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838445 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.009 local terms energy: -160.811114 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -580.796223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.796223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.433860 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.001 local terms energy: -157.954609 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -50.791 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -584.529703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.529703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.665247 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.001 local terms energy: -162.595131 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -567.331286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.331286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621060 (E_RNA) where: Base-Base interactions energy: -415.749 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.001 local terms energy: -151.871722 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -553.497173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.497173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.855216 (E_RNA) where: Base-Base interactions energy: -408.929 where: short stacking energy: -148.172 Base-Backbone interact. energy: -0.013 local terms energy: -144.913276 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -48.311 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: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -551.482109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.183645 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.291 local terms energy: -153.058731 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -540.428327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.428327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.301911 (E_RNA) where: Base-Base interactions energy: -405.399 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.294 local terms energy: -136.608266 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -548.612706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.612706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.245028 (E_RNA) where: Base-Base interactions energy: -397.509 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.001 local terms energy: -151.735167 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -527.092114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.092114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.004474 (E_RNA) where: Base-Base interactions energy: -388.942 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.046 local terms energy: -139.015855 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -47.165 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -514.183109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.183109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.526584 (E_RNA) where: Base-Base interactions energy: -378.259 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.002 local terms energy: -136.265966 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.353 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -591.152912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389414 (E_RNA) where: Base-Base interactions energy: -434.706 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.002 local terms energy: -156.681124 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -596.525201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.525201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954746 (E_RNA) where: Base-Base interactions energy: -421.991 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.002 local terms energy: -174.961460 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -569.702764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.702764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.130372 (E_RNA) where: Base-Base interactions energy: -413.012 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.059 local terms energy: -157.058600 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -566.755011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.755011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.945548 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.002 local terms energy: -157.904234 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -565.514459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875579 (E_RNA) where: Base-Base interactions energy: -420.605 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.001 local terms energy: -145.269605 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -50.566 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -536.193494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.193494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.455422 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.020 local terms energy: -138.623708 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -534.300264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.300264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.084506 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -156.842 Base-Backbone interact. energy: 0.724 local terms energy: -135.599730 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -48.717 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: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -536.455774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.455774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.924965 (E_RNA) where: Base-Base interactions energy: -390.992 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.043 local terms energy: -145.889838 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -544.803881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.803881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.299168 (E_RNA) where: Base-Base interactions energy: -396.224 where: short stacking energy: -148.206 Base-Backbone interact. energy: -0.025 local terms energy: -149.049718 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -49.573 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: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -516.873104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.873104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.354651 (E_RNA) where: Base-Base interactions energy: -381.188 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.006 local terms energy: -138.160006 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -584.527480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.527480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626718 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.616 local terms energy: -157.692573 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.332 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -590.017927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167060 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.163 local terms energy: -160.643823 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -586.605608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.605608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.074854 (E_RNA) where: Base-Base interactions energy: -421.751 where: short stacking energy: -159.098 Base-Backbone interact. energy: 0.483 local terms energy: -165.806132 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.557 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: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -569.519150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.698192 (E_RNA) where: Base-Base interactions energy: -415.531 where: short stacking energy: -152.809 Base-Backbone interact. energy: -0.035 local terms energy: -154.133086 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -49.184 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -546.441235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.441235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.808832 (E_RNA) where: Base-Base interactions energy: -406.107 where: short stacking energy: -154.452 Base-Backbone interact. energy: 0.550 local terms energy: -141.251584 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -562.986109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.986109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553936 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.123 local terms energy: -142.029692 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -549.755995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.755995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517169 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -156.639 Base-Backbone interact. energy: -0.002 local terms energy: -149.290299 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -546.027406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.027406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.451859 (E_RNA) where: Base-Base interactions energy: -399.990 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.003 local terms energy: -146.458595 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -49.570 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: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -530.553858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.553858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.096859 (E_RNA) where: Base-Base interactions energy: -376.330 where: short stacking energy: -135.486 Base-Backbone interact. energy: 0.787 local terms energy: -156.553134 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -543.987864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.987864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.218809 (E_RNA) where: Base-Base interactions energy: -390.086 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.165 local terms energy: -153.967449 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -45.761 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: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -596.144066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.144066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.349461 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.001 local terms energy: -163.981615 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.896 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -582.491560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.491560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.817342 (E_RNA) where: Base-Base interactions energy: -426.934 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.002 local terms energy: -155.881127 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.986 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: 413 Temperature: 1.000000 Total energy: -583.687971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.687971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.823345 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.001 local terms energy: -158.142084 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -566.592281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.592281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.087511 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.214 local terms energy: -150.029973 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -568.300609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.300609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.046392 (E_RNA) where: Base-Base interactions energy: -415.366 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.003 local terms energy: -153.677888 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -555.397874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.397874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.016574 (E_RNA) where: Base-Base interactions energy: -410.881 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.008 local terms energy: -145.127444 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -544.073143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.073143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606757 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.231 local terms energy: -146.625858 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -48.860 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: 413 Temperature: 1.250000 Total energy: -547.278886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.278886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.966016 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -152.024 Base-Backbone interact. energy: 0.656 local terms energy: -144.013507 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -49.288 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: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -539.884946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.884946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.602686 (E_RNA) where: Base-Base interactions energy: -396.687 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.001 local terms energy: -143.913876 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.558 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: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -532.596177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.596177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.616099 (E_RNA) where: Base-Base interactions energy: -393.229 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.002 local terms energy: -140.384905 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -597.826000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.826000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.210366 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.001 local terms energy: -172.081222 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -589.710154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.710154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.456826 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.012 local terms energy: -162.527381 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -578.193914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.327080 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.000 local terms energy: -158.713289 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -570.087118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.413352 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.042 local terms energy: -146.096915 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -563.358787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.358787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.658558 (E_RNA) where: Base-Base interactions energy: -411.725 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.635 local terms energy: -151.298309 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -49.726 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -558.879921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.879921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402567 (E_RNA) where: Base-Base interactions energy: -407.590 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.015 local terms energy: -151.797573 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -547.549140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.549140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.125500 (E_RNA) where: Base-Base interactions energy: -404.117 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.015 local terms energy: -143.993602 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -51.473 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: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -542.211641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.211641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.744297 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.008 local terms energy: -149.552759 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -540.475315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.475315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.222269 (E_RNA) where: Base-Base interactions energy: -400.177 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.003 local terms energy: -141.042655 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -521.054430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.054430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.882958 (E_RNA) where: Base-Base interactions energy: -381.158 where: short stacking energy: -142.107 Base-Backbone interact. energy: -0.004 local terms energy: -140.721046 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -47.254 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -592.924054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001648 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.289 local terms energy: -161.822582 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -589.472112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.472112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.983190 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.002 local terms energy: -164.099929 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -573.115078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.115078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263389 (E_RNA) where: Base-Base interactions energy: -410.051 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.001 local terms energy: -163.211246 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -47.901 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -571.354073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021351 (E_RNA) where: Base-Base interactions energy: -413.184 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.004 local terms energy: -159.135938 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -561.445562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.445562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.670583 (E_RNA) where: Base-Base interactions energy: -412.886 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.279 local terms energy: -148.505503 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.376 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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -561.889979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.889979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.523291 (E_RNA) where: Base-Base interactions energy: -404.230 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.157 local terms energy: -158.136095 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.694 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: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -554.496412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.496412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.172096 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.001 local terms energy: -150.451022 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -50.167 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -545.087575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.087575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.292153 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.006 local terms energy: -137.477269 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -48.270 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: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -532.767489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.767489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.238801 (E_RNA) where: Base-Base interactions energy: -390.909 where: short stacking energy: -146.291 Base-Backbone interact. energy: -0.023 local terms energy: -142.307342 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -536.653575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.653575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.152507 (E_RNA) where: Base-Base interactions energy: -395.459 where: short stacking energy: -143.353 Base-Backbone interact. energy: -0.028 local terms energy: -141.665260 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -590.394814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430111 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.000 local terms energy: -163.673476 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -580.761244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.040653 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.239 local terms energy: -169.142310 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -569.585714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.175640 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.003 local terms energy: -159.374455 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -567.564811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.564811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.835776 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.004 local terms energy: -157.123059 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -567.523998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.523998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.383294 (E_RNA) where: Base-Base interactions energy: -413.331 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.005 local terms energy: -155.047042 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -554.904950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.904950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.290486 (E_RNA) where: Base-Base interactions energy: -414.951 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.002 local terms energy: -140.336966 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -547.062030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.062030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.872898 (E_RNA) where: Base-Base interactions energy: -401.040 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.211 local terms energy: -146.621957 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -545.276595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.276595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.214696 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.043 local terms energy: -151.229867 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -551.868376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.868376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673481 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -154.033 Base-Backbone interact. energy: 1.058 local terms energy: -144.829632 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -49.176 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: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -523.590258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.590258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.995943 (E_RNA) where: Base-Base interactions energy: -391.746 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.050 local terms energy: -132.200108 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -48.956 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: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -590.812116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.900708 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.004 local terms energy: -169.201804 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.876 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: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -577.104047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543412 (E_RNA) where: Base-Base interactions energy: -417.240 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.057 local terms energy: -160.245774 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.864 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: 417 Temperature: 1.000000 Total energy: -577.479566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.479566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.613188 (E_RNA) where: Base-Base interactions energy: -416.605 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.010 local terms energy: -160.997961 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -581.315754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.315754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.751109 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.001 local terms energy: -162.182099 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.717 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: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -563.387380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.387380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010973 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.003 local terms energy: -148.051003 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -550.688050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.688050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125975 (E_RNA) where: Base-Base interactions energy: -411.805 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.001 local terms energy: -139.319885 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -48.841 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: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -551.704776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.704776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.162195 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.047 local terms energy: -149.597159 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -538.492555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.492555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.041726 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.049 local terms energy: -145.298020 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -51.570 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -535.263280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.263280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.227311 (E_RNA) where: Base-Base interactions energy: -394.463 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.122 local terms energy: -141.642364 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -47.874 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: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -525.938630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.938630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.271880 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -139.425 Base-Backbone interact. energy: -0.010 local terms energy: -138.510709 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -581.637831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.637831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.260462 (E_RNA) where: Base-Base interactions energy: -426.678 where: short stacking energy: -159.508 Base-Backbone interact. energy: 0.132 local terms energy: -156.489616 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -576.007321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159485 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.071 local terms energy: -155.633599 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -50.253 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -576.002788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.002788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.147330 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.123 local terms energy: -154.293283 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -573.688190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.688190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814686 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.007 local terms energy: -159.777717 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.229 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -571.264851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.669701 (E_RNA) where: Base-Base interactions energy: -411.793 where: short stacking energy: -155.939 Base-Backbone interact. energy: -0.008 local terms energy: -159.868179 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.918 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: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -564.771494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.771494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.089271 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -155.887 Base-Backbone interact. energy: 0.353 local terms energy: -146.677015 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -546.000688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.000688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.456441 (E_RNA) where: Base-Base interactions energy: -398.793 where: short stacking energy: -144.576 Base-Backbone interact. energy: -0.012 local terms energy: -147.945502 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -543.255882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.255882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.766198 (E_RNA) where: Base-Base interactions energy: -392.063 where: short stacking energy: -147.073 Base-Backbone interact. energy: -0.050 local terms energy: -151.652768 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -47.555 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: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -542.152030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.152030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.516664 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.003 local terms energy: -132.475873 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -46.143 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -527.844340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.844340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.386875 (E_RNA) where: Base-Base interactions energy: -381.688 where: short stacking energy: -143.616 Base-Backbone interact. energy: -0.005 local terms energy: -147.487418 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -587.853808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.853808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.974413 (E_RNA) where: Base-Base interactions energy: -424.161 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.125 local terms energy: -164.202107 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.121 (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: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -585.880835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.880835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.370856 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.001 local terms energy: -165.205250 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -578.757430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.757430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.963632 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.047 local terms energy: -160.570620 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -51.083 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: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -567.638595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.638595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.085295 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.005 local terms energy: -161.625298 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.522 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: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -564.615392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.615392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.775405 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.042 local terms energy: -158.961621 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.442 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: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -550.160258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.160258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.649798 (E_RNA) where: Base-Base interactions energy: -402.155 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.001 local terms energy: -148.494600 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -544.865202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.865202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.174323 (E_RNA) where: Base-Base interactions energy: -398.346 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.017 local terms energy: -146.811044 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -47.495 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -534.736877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.736877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.535231 (E_RNA) where: Base-Base interactions energy: -388.548 where: short stacking energy: -146.686 Base-Backbone interact. energy: -0.032 local terms energy: -146.955590 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -44.974 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -543.262486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.262486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.938800 (E_RNA) where: Base-Base interactions energy: -399.616 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.001 local terms energy: -144.322442 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -50.223 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -520.280393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.280393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.777651 (E_RNA) where: Base-Base interactions energy: -384.525 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.010 local terms energy: -136.866427 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -588.184169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.184169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233287 (E_RNA) where: Base-Base interactions energy: -423.675 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.035 local terms energy: -165.435825 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -582.638353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.638353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.803696 (E_RNA) where: Base-Base interactions energy: -421.092 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.003 local terms energy: -161.708480 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -569.786651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.786651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.916570 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.002 local terms energy: -151.831772 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -575.402059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.402059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.225160 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.043 local terms energy: -159.333773 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -558.091163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.091163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.335179 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.001 local terms energy: -158.125976 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -563.063447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.063447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994549 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.165 local terms energy: -151.602926 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.605 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -533.365375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.365375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.005960 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.003 local terms energy: -129.688882 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -45.759 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -550.345470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.833574 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.001 local terms energy: -147.371044 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -45.292 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: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -537.259086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.259086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885219 (E_RNA) where: Base-Base interactions energy: -394.458 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.000 local terms energy: -143.427118 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -49.504 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -515.325012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.325012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.669615 (E_RNA) where: Base-Base interactions energy: -369.383 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.165 local terms energy: -146.121093 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -47.002 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: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -579.516626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.516626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.051528 (E_RNA) where: Base-Base interactions energy: -419.057 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.003 local terms energy: -162.073303 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -592.699049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.699049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.123065 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.000 local terms energy: -169.728052 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -578.217275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.217275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.279463 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.001 local terms energy: -159.515458 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -50.035 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: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -573.148527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.148527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.614122 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.000 local terms energy: -156.074104 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -558.294151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.294151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.607634 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.001 local terms energy: -155.594976 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -48.933 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -561.885879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.885879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.315676 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.002 local terms energy: -159.108892 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.137 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -542.922234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.922234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.664835 (E_RNA) where: Base-Base interactions energy: -397.999 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.009 local terms energy: -145.656015 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -557.068557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.068557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.383371 (E_RNA) where: Base-Base interactions energy: -403.311 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.000 local terms energy: -154.072107 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.844 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: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -535.624410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.624410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.370721 (E_RNA) where: Base-Base interactions energy: -390.743 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.003 local terms energy: -145.624564 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -531.774428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.774428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.911357 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -144.115 Base-Backbone interact. energy: -0.022 local terms energy: -136.210836 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -47.500 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: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -585.370702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.009021 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.001 local terms energy: -165.457999 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.699 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: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -593.662907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.662907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.669974 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.009 local terms energy: -166.287608 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -578.048996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232564 (E_RNA) where: Base-Base interactions energy: -419.859 where: short stacking energy: -166.077 Base-Backbone interact. energy: 0.359 local terms energy: -158.732267 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -567.537795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.537795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.931691 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.001 local terms energy: -150.024269 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -569.672156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.672156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.003244 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.156 local terms energy: -153.277713 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -553.018994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.018994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.570148 (E_RNA) where: Base-Base interactions energy: -403.130 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.124 local terms energy: -150.316398 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -559.789351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.789351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.168089 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.042 local terms energy: -158.358256 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -540.914281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.914281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.625365 (E_RNA) where: Base-Base interactions energy: -396.494 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.012 local terms energy: -145.538988 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -542.556186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.788066 (E_RNA) where: Base-Base interactions energy: -389.295 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.005 local terms energy: -153.488199 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.864 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: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -520.850019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.850019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.757177 (E_RNA) where: Base-Base interactions energy: -388.828 where: short stacking energy: -145.089 Base-Backbone interact. energy: -0.006 local terms energy: -135.101403 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -587.463665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.596284 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.000 local terms energy: -166.095267 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -585.047649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.047649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.512924 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.000 local terms energy: -168.115140 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -51.169 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: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -571.570441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.570441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933437 (E_RNA) where: Base-Base interactions energy: -418.900 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.041 local terms energy: -154.111171 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -567.275337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.275337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.463686 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.002 local terms energy: -154.982336 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -561.130755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.130755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.448764 (E_RNA) where: Base-Base interactions energy: -412.478 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.282 local terms energy: -148.689484 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -47.690 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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -556.763485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946487 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.002 local terms energy: -154.116870 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -549.367091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.154879 (E_RNA) where: Base-Base interactions energy: -401.490 where: short stacking energy: -151.714 Base-Backbone interact. energy: -0.043 local terms energy: -148.621742 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -551.353486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.353486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.489629 (E_RNA) where: Base-Base interactions energy: -411.681 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.014 local terms energy: -139.794059 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -528.737006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.737006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.304807 (E_RNA) where: Base-Base interactions energy: -397.708 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.382 local terms energy: -131.215063 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -47.106 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -525.439106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.439106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.092505 (E_RNA) where: Base-Base interactions energy: -391.829 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.003 local terms energy: -134.260368 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -595.546172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.546172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.648503 (E_RNA) where: Base-Base interactions energy: -435.324 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.001 local terms energy: -160.718085 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -582.005256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.005256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521282 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.006 local terms energy: -165.438653 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -50.974 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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -581.683130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.804928 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.002 local terms energy: -155.868490 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.424 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: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -569.236512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.236512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.471206 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.000 local terms energy: -155.261174 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -569.983602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.983602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.503987 (E_RNA) where: Base-Base interactions energy: -412.377 where: short stacking energy: -152.890 Base-Backbone interact. energy: -0.021 local terms energy: -158.106124 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.037 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: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -558.211878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.211878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.302693 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.280 local terms energy: -148.668849 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -50.577 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: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -559.347963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.347963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.485974 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.012 local terms energy: -156.547602 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.872 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: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -529.487660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.487660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.515975 (E_RNA) where: Base-Base interactions energy: -391.742 where: short stacking energy: -152.683 Base-Backbone interact. energy: 0.386 local terms energy: -139.160371 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -532.226050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.226050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.913705 (E_RNA) where: Base-Base interactions energy: -386.444 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.005 local terms energy: -146.465301 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -508.067102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.067102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.914721 (E_RNA) where: Base-Base interactions energy: -383.847 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.011 local terms energy: -127.342992 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -593.189794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.189794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.366128 (E_RNA) where: Base-Base interactions energy: -429.051 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.001 local terms energy: -164.314515 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.625 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: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -581.405113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.405113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.620432 (E_RNA) where: Base-Base interactions energy: -418.870 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.487 local terms energy: -162.264163 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -578.596543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.596543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.832973 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.000 local terms energy: -157.694426 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -48.290 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: 425 Temperature: 1.050000 Total energy: -575.066355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.066355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.532782 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -160.806 Base-Backbone interact. energy: 0.936 local terms energy: -153.795772 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -567.396846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.396846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618184 (E_RNA) where: Base-Base interactions energy: -416.802 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.001 local terms energy: -151.929978 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -563.441512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.441512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.792888 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.034 local terms energy: -153.791292 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.748 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: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -547.912395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.912395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.579792 (E_RNA) where: Base-Base interactions energy: -394.235 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.008 local terms energy: -154.337148 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -526.595868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.595868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.841185 (E_RNA) where: Base-Base interactions energy: -391.037 where: short stacking energy: -143.150 Base-Backbone interact. energy: -0.088 local terms energy: -135.716363 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -43.859 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -537.128118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.128118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.482022 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -148.174 Base-Backbone interact. energy: -0.016 local terms energy: -139.017154 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -48.969 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -502.462982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.462982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.857215 (E_RNA) where: Base-Base interactions energy: -374.809 where: short stacking energy: -136.304 Base-Backbone interact. energy: -0.106 local terms energy: -128.216102 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -599.808468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.808468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.137527 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.001 local terms energy: -167.076114 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -568.586467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.586467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.097906 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.124 local terms energy: -152.542367 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -582.689610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.689610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.783004 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.001 local terms energy: -156.203116 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -52.429 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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -569.436729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.436729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577839 (E_RNA) where: Base-Base interactions energy: -416.440 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.002 local terms energy: -154.285834 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -565.757737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.757737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327292 (E_RNA) where: Base-Base interactions energy: -416.034 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.001 local terms energy: -150.292447 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -47.522 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: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -559.098063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.098063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.465640 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.213 local terms energy: -153.125686 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -533.852337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.852337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.210142 (E_RNA) where: Base-Base interactions energy: -389.811 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.243 local terms energy: -144.156362 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -538.154623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.154623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.438896 (E_RNA) where: Base-Base interactions energy: -401.423 where: short stacking energy: -156.243 Base-Backbone interact. energy: 0.769 local terms energy: -137.784876 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -47.469 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: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -528.421876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.421876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.300312 (E_RNA) where: Base-Base interactions energy: -394.648 where: short stacking energy: -146.227 Base-Backbone interact. energy: 0.841 local terms energy: -135.493338 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -520.331103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.331103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.269743 (E_RNA) where: Base-Base interactions energy: -389.871 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.199 local terms energy: -131.199499 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -46.148 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: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -599.214864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.438731 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.000 local terms energy: -171.873822 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -51.938 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: 427 Temperature: 0.950000 Total energy: -582.497218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.497218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.005978 (E_RNA) where: Base-Base interactions energy: -414.567 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.001 local terms energy: -168.438602 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -48.816 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: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -566.822303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.822303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.968240 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.001 local terms energy: -154.120356 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.646 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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -570.589087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.589087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.030571 (E_RNA) where: Base-Base interactions energy: -417.971 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.047 local terms energy: -153.012373 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -569.802628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.802628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.246139 (E_RNA) where: Base-Base interactions energy: -404.985 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.001 local terms energy: -165.260132 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.734 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: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -557.970405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.970405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.408322 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.577 local terms energy: -152.157345 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -48.939 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: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -548.875561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.875561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.191312 (E_RNA) where: Base-Base interactions energy: -389.426 where: short stacking energy: -144.462 Base-Backbone interact. energy: -0.001 local terms energy: -159.764266 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -50.414 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: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -535.009430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.009430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.750381 (E_RNA) where: Base-Base interactions energy: -405.411 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.006 local terms energy: -130.333680 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -510.621459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.621459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.080418 (E_RNA) where: Base-Base interactions energy: -377.812 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.236 local terms energy: -137.314956 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -518.692986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.692986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.157921 (E_RNA) where: Base-Base interactions energy: -396.448 where: short stacking energy: -148.761 Base-Backbone interact. energy: -0.004 local terms energy: -122.705568 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -44.430 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -591.967412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.967412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.082017 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.003 local terms energy: -163.871329 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -590.679691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.679691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.048463 (E_RNA) where: Base-Base interactions energy: -426.585 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.003 local terms energy: -164.460484 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -589.773549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.773549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.160909 (E_RNA) where: Base-Base interactions energy: -427.856 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.001 local terms energy: -162.303651 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -567.312360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.312360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632528 (E_RNA) where: Base-Base interactions energy: -415.413 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.002 local terms energy: -152.216894 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -563.955202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.955202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.416035 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.576 local terms energy: -153.133872 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -565.536811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.536811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610860 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.000 local terms energy: -155.891051 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.011 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: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -533.473919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.473919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.834822 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.263 local terms energy: -139.015538 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -46.974 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -554.662315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.662315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.159880 (E_RNA) where: Base-Base interactions energy: -399.972 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.017 local terms energy: -155.170803 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -535.673529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.673529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.139281 (E_RNA) where: Base-Base interactions energy: -405.096 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.002 local terms energy: -131.041412 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -500.061942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.061942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.071503 (E_RNA) where: Base-Base interactions energy: -379.329 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.034 local terms energy: -121.735021 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -597.951898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.951898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381440 (E_RNA) where: Base-Base interactions energy: -426.808 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.156 local terms energy: -171.417116 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.533 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: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -592.717941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.717941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.882781 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.279 local terms energy: -165.964676 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -582.569973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.569973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.847478 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.007 local terms energy: -150.356216 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -572.802053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.802053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.045852 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.001 local terms energy: -151.437346 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -551.446019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.633597 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.003 local terms energy: -140.588821 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -572.140711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269611 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.002 local terms energy: -151.140809 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.649 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: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -539.277473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.277473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.328498 (E_RNA) where: Base-Base interactions energy: -398.092 where: short stacking energy: -149.571 Base-Backbone interact. energy: -0.001 local terms energy: -142.235929 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -541.153673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.153673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.564150 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.002 local terms energy: -137.404071 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -48.312 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: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -531.849158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.849158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.887165 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.006 local terms energy: -137.719918 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -516.625608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.625608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.099036 (E_RNA) where: Base-Base interactions energy: -386.467 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.007 local terms energy: -130.971247 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -594.060505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.060505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205845 (E_RNA) where: Base-Base interactions energy: -426.595 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.006 local terms energy: -167.605569 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -53.152 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -592.047456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.384492 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.000 local terms energy: -164.253561 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -570.315687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.315687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448226 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.004 local terms energy: -158.433761 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -580.736671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.736671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085909 (E_RNA) where: Base-Base interactions energy: -427.101 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.042 local terms energy: -153.942385 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -560.831060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.831060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.411319 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.010 local terms energy: -149.567185 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -540.015894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.015894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.746696 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.001 local terms energy: -140.239635 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -547.858016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.858016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.235427 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.013 local terms energy: -144.835105 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -48.107 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: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -524.931848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.931848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.696173 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -143.016 Base-Backbone interact. energy: 0.138 local terms energy: -147.082939 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -529.492794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.492794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.628638 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.295 local terms energy: -132.462330 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -48.138 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: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -514.709116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.709116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.913870 (E_RNA) where: Base-Base interactions energy: -375.458 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.019 local terms energy: -140.717748 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -596.859762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.309313 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.000 local terms energy: -173.993593 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -595.532158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.532158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.764272 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.001 local terms energy: -163.674766 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -577.363966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.363966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.600393 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.129 local terms energy: -155.602404 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -572.588638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.588638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.742152 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.020 local terms energy: -161.237093 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -549.668003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.668003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.833542 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.097 local terms energy: -142.101924 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -560.159534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.159534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.505299 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.006 local terms energy: -151.909294 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -46.610 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: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -522.459506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.459506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.549839 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -152.103 Base-Backbone interact. energy: -0.026 local terms energy: -121.272153 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -528.297731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.297731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.076507 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.220 local terms energy: -137.269631 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -45.618 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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -513.896962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.896962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.292847 (E_RNA) where: Base-Base interactions energy: -384.624 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.018 local terms energy: -129.991027 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -530.072733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.072733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.878100 (E_RNA) where: Base-Base interactions energy: -389.627 where: short stacking energy: -150.426 Base-Backbone interact. energy: -0.015 local terms energy: -141.235851 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -46.556 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: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -598.640704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.640704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.049928 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.159 local terms energy: -163.236028 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.231 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -592.182570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.182570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.371365 (E_RNA) where: Base-Base interactions energy: -427.394 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.001 local terms energy: -164.976595 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.519 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -580.788018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.788018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.939068 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.002 local terms energy: -163.446495 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -50.796 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: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -577.722381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045458 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.042 local terms energy: -164.451960 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -49.939 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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -560.840941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.187629 (E_RNA) where: Base-Base interactions energy: -411.746 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.166 local terms energy: -149.275547 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -538.417083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.417083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.940782 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -149.733 Base-Backbone interact. energy: -0.181 local terms energy: -140.545968 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -49.289 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: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -543.494141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.494141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.952212 (E_RNA) where: Base-Base interactions energy: -398.091 where: short stacking energy: -151.727 Base-Backbone interact. energy: -0.003 local terms energy: -145.858444 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.532 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: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -532.897761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.897761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.082412 (E_RNA) where: Base-Base interactions energy: -389.809 where: short stacking energy: -142.940 Base-Backbone interact. energy: -0.091 local terms energy: -144.330145 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.185 (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: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -539.883351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.883351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.613125 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.003 local terms energy: -146.133697 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -49.408 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: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -511.016204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.016204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.260510 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -146.555 Base-Backbone interact. energy: -0.003 local terms energy: -128.747299 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -593.660181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.660181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904570 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -164.658 Base-Backbone interact. energy: 0.622 local terms energy: -163.450222 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -588.200642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.200642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.614082 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.001 local terms energy: -168.597816 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -581.586086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.586086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.027117 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.028 local terms energy: -157.677183 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -572.390487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.664623 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.003 local terms energy: -161.355654 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -51.612 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -560.741806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.741806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.124524 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.005 local terms energy: -149.652302 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -559.089317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.137587 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.001 local terms energy: -149.769056 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -50.380 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: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -540.818928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.818928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.971201 (E_RNA) where: Base-Base interactions energy: -391.378 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.007 local terms energy: -149.586015 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -47.265 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: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -543.963973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.963973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.119295 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.020 local terms energy: -143.832227 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -48.261 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: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -517.265648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.265648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.141724 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -143.868 Base-Backbone interact. energy: 0.660 local terms energy: -130.970366 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -495.730916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.730916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.345419 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -140.714 Base-Backbone interact. energy: -0.004 local terms energy: -133.961942 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -590.425567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.872380 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.160 local terms energy: -165.077944 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -587.402557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.402557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.781609 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.855 local terms energy: -168.168551 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.540 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: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -579.743033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.743033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.105298 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.001 local terms energy: -158.491603 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -48.536 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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -574.425874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.425874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709096 (E_RNA) where: Base-Base interactions energy: -415.322 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.003 local terms energy: -159.384072 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -50.633 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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -564.104014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.104014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.500271 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.009 local terms energy: -153.182001 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -48.569 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: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -555.950290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.950290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.368420 (E_RNA) where: Base-Base interactions energy: -406.450 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.003 local terms energy: -149.915891 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -539.247717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.247717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.644908 (E_RNA) where: Base-Base interactions energy: -402.325 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.159 local terms energy: -137.670887 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -532.545037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.545037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.843611 (E_RNA) where: Base-Base interactions energy: -387.723 where: short stacking energy: -143.206 Base-Backbone interact. energy: -0.008 local terms energy: -145.112908 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -44.811 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: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -513.243959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.243959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.133572 (E_RNA) where: Base-Base interactions energy: -384.568 where: short stacking energy: -144.398 Base-Backbone interact. energy: -0.006 local terms energy: -129.559704 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -511.657974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.657974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.922153 (E_RNA) where: Base-Base interactions energy: -375.720 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.006 local terms energy: -136.196122 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -46.585 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: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -592.034200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.034200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.337954 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.001 local terms energy: -166.414378 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -51.179 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -582.827932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.827932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.264420 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.007 local terms energy: -157.325102 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -563.956125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.616838 (E_RNA) where: Base-Base interactions energy: -412.040 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.320 local terms energy: -152.256770 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -571.758007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.758007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.425618 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.001 local terms energy: -163.445383 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.861 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: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -568.455994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.455994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.244592 (E_RNA) where: Base-Base interactions energy: -411.559 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.001 local terms energy: -157.684766 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -564.014840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.014840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.237462 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.004 local terms energy: -143.842443 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -544.623857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.623857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.878768 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.002 local terms energy: -146.478088 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -47.893 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -522.494266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.494266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.912531 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.015 local terms energy: -137.950886 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -46.775 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: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -533.117241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.549492 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -149.813 Base-Backbone interact. energy: -0.402 local terms energy: -137.078222 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -507.148209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.148209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.772117 (E_RNA) where: Base-Base interactions energy: -377.854 where: short stacking energy: -132.539 Base-Backbone interact. energy: -0.007 local terms energy: -130.085601 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -10.856 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.624 (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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -593.310400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.310400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501307 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.002 local terms energy: -173.582309 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -50.317 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -580.521918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.521918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.779717 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.008 local terms energy: -152.792446 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -588.187196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.187196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.287711 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.005 local terms energy: -157.900035 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -560.507649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.507649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718205 (E_RNA) where: Base-Base interactions energy: -411.545 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.002 local terms energy: -149.170606 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -48.218 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: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -563.072613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.699273 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.011 local terms energy: -158.457342 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -556.692562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553669 (E_RNA) where: Base-Base interactions energy: -398.425 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.001 local terms energy: -159.127982 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.668 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: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -540.751319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.751319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.051842 (E_RNA) where: Base-Base interactions energy: -396.426 where: short stacking energy: -150.079 Base-Backbone interact. energy: -0.008 local terms energy: -144.618014 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -52.555 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: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -538.472731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.472731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.075636 (E_RNA) where: Base-Base interactions energy: -399.950 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.042 local terms energy: -139.084135 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -48.756 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -522.162602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.162602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.528979 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.579 local terms energy: -133.288409 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -47.779 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: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -508.634367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.634367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.707885 (E_RNA) where: Base-Base interactions energy: -383.921 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.231 local terms energy: -125.555645 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -598.183105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.183105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.313178 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.004 local terms energy: -165.973139 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -50.417 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: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -581.716063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.716063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.998612 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.002 local terms energy: -157.171324 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.900 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: 437 Temperature: 1.000000 Total energy: -586.468725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.468725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704232 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.001 local terms energy: -162.713086 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.598 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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -574.115988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.115988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439477 (E_RNA) where: Base-Base interactions energy: -419.572 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.033 local terms energy: -154.979389 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -560.683633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.683633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.900066 (E_RNA) where: Base-Base interactions energy: -409.744 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.041 local terms energy: -151.115083 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.244 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -548.217218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.237829 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.001 local terms energy: -149.471365 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -562.481515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.481515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.835866 (E_RNA) where: Base-Base interactions energy: -404.959 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.004 local terms energy: -157.872800 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.923 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: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -535.931719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.931719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.239727 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.021 local terms energy: -140.480049 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -45.267 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: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -530.698085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.698085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.026407 (E_RNA) where: Base-Base interactions energy: -397.146 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.168 local terms energy: -133.712790 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -49.296 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: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -513.831441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.831441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.982812 (E_RNA) where: Base-Base interactions energy: -387.359 where: short stacking energy: -139.359 Base-Backbone interact. energy: -0.187 local terms energy: -126.437098 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -44.314 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: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -587.800744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.915946 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.004 local terms energy: -161.480574 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -588.920271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.920271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.275041 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.577 local terms energy: -163.358591 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -577.618270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.618270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.736612 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.001 local terms energy: -157.896520 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.933 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -572.381023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.852869 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.003 local terms energy: -159.548603 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -561.463419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.463419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.621611 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.000 local terms energy: -151.474448 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -540.306484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.306484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.680801 (E_RNA) where: Base-Base interactions energy: -392.133 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.000 local terms energy: -148.547297 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -547.645449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.645449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.022856 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.174 local terms energy: -142.409033 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -49.309 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: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -538.148458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.148458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.384215 (E_RNA) where: Base-Base interactions energy: -391.540 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.019 local terms energy: -146.826100 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -47.364 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: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -533.658429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.658429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.482150 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.000 local terms energy: -134.418377 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -45.632 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: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -493.905443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.905443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.598067 (E_RNA) where: Base-Base interactions energy: -374.968 where: short stacking energy: -134.842 Base-Backbone interact. energy: -0.144 local terms energy: -119.485887 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -590.413673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967217 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.001 local terms energy: -159.235026 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -48.691 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -595.333986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.333986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.552059 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.278 local terms energy: -173.596209 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -577.489215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.489215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656053 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.029 local terms energy: -162.553321 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -51.516 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -574.279796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279796 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.003 local terms energy: -152.091725 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -564.583453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.583453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.992451 (E_RNA) where: Base-Base interactions energy: -413.732 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.030 local terms energy: -151.230585 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -558.547484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.547484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608371 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.003 local terms energy: -150.089755 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -47.318 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: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -526.752324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.752324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.531903 (E_RNA) where: Base-Base interactions energy: -396.930 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.031 local terms energy: -130.571087 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -546.103928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.103928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.590470 (E_RNA) where: Base-Base interactions energy: -401.339 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.005 local terms energy: -145.246845 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -534.958357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.958357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.729355 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.007 local terms energy: -136.991384 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -47.516 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: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -492.115659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.115659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.184181 (E_RNA) where: Base-Base interactions energy: -362.538 where: short stacking energy: -128.959 Base-Backbone interact. energy: -0.011 local terms energy: -130.634486 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -43.972 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -589.685691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.685691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.824164 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.007 local terms energy: -156.187841 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -592.224953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.224953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304413 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.012 local terms energy: -161.793716 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -577.796780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.796780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.974534 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.003 local terms energy: -160.116300 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -573.204803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.204803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.186120 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.018 local terms energy: -159.155729 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -570.960303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.960303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.611460 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -162.295 Base-Backbone interact. energy: 0.077 local terms energy: -154.797051 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -51.604 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: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -564.328566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.328566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.706247 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.239 local terms energy: -153.441200 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -45.904 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: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -557.789231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.789231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.272546 (E_RNA) where: Base-Base interactions energy: -405.356 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.241 local terms energy: -152.676078 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -47.880 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: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -537.826178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.826178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.298812 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -144.648 Base-Backbone interact. energy: -0.061 local terms energy: -147.535375 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -47.946 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: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -534.783620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.783620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.597257 (E_RNA) where: Base-Base interactions energy: -388.616 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.004 local terms energy: -146.976907 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -488.948587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.948587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.501639 (E_RNA) where: Base-Base interactions energy: -353.157 where: short stacking energy: -130.781 Base-Backbone interact. energy: -0.001 local terms energy: -138.344003 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -592.304500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.304500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396124 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.004 local terms energy: -167.914682 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.092 (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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -586.968817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.968817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.138627 (E_RNA) where: Base-Base interactions energy: -416.938 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.005 local terms energy: -170.195957 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -577.283072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.283072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.304900 (E_RNA) where: Base-Base interactions energy: -411.221 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.005 local terms energy: -166.079323 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -571.718716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.804393 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.002 local terms energy: -153.536680 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -563.871453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.428688 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.000 local terms energy: -155.833227 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -554.706025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.706025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.203108 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.528 local terms energy: -148.903709 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -48.234 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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -542.479508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.698087 (E_RNA) where: Base-Base interactions energy: -398.606 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.079 local terms energy: -144.013010 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -47.282 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: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -537.008528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.008528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.187198 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.033 local terms energy: -138.368352 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -47.106 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: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -502.433120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.433120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.474830 (E_RNA) where: Base-Base interactions energy: -374.205 where: short stacking energy: -144.483 Base-Backbone interact. energy: -0.040 local terms energy: -129.230329 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -496.097801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.097801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.627230 (E_RNA) where: Base-Base interactions energy: -374.260 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.083 local terms energy: -123.283855 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -592.221793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.221793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.510709 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.000 local terms energy: -164.687549 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -585.119486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.119486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491325 (E_RNA) where: Base-Base interactions energy: -426.427 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.001 local terms energy: -159.063575 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.877 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: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -576.599630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.599630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.820625 (E_RNA) where: Base-Base interactions energy: -428.262 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.005 local terms energy: -148.554507 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -574.982821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.089914 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.003 local terms energy: -158.640278 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -570.938675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367793 (E_RNA) where: Base-Base interactions energy: -413.511 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.006 local terms energy: -158.525715 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -558.138264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.469920 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.001 local terms energy: -157.388767 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -555.079041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.079041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.291915 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.002 local terms energy: -151.143681 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -47.672 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: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -547.906701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.906701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.136232 (E_RNA) where: Base-Base interactions energy: -400.306 where: short stacking energy: -148.738 Base-Backbone interact. energy: -0.018 local terms energy: -147.811891 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -46.389 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: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -506.777252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.777252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.501466 (E_RNA) where: Base-Base interactions energy: -383.660 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.346 local terms energy: -124.495445 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -487.774057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.774057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.675645 (E_RNA) where: Base-Base interactions energy: -371.113 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.055 local terms energy: -119.507761 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -593.220969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.220969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.396738 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.290 local terms energy: -166.225409 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -584.989083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.989083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.122966 (E_RNA) where: Base-Base interactions energy: -418.131 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.002 local terms energy: -166.989557 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -567.496289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.802838 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.003 local terms energy: -144.680691 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -578.995704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.995704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.416292 (E_RNA) where: Base-Base interactions energy: -415.983 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.004 local terms energy: -163.429146 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -565.272167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.272167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.809484 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.043 local terms energy: -141.933154 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -47.746 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: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -561.296143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.296143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.857592 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.002 local terms energy: -146.961952 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.807 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: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -558.339100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.339100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.950457 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.005 local terms energy: -150.177544 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.625 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: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -541.713280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.713280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.384014 (E_RNA) where: Base-Base interactions energy: -392.963 where: short stacking energy: -145.708 Base-Backbone interact. energy: -0.003 local terms energy: -149.418195 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -49.891 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -497.329437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.329437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.370212 (E_RNA) where: Base-Base interactions energy: -378.961 where: short stacking energy: -146.006 Base-Backbone interact. energy: -0.014 local terms energy: -120.395892 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -508.500308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.500308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.214476 (E_RNA) where: Base-Base interactions energy: -374.865 where: short stacking energy: -131.190 Base-Backbone interact. energy: -0.068 local terms energy: -134.281634 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -43.507 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: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -595.364301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.364301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.669250 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.002 local terms energy: -153.440429 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.855 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: 444 Temperature: 0.950000 Total energy: -584.517159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.517159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.599533 (E_RNA) where: Base-Base interactions energy: -426.339 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.002 local terms energy: -158.258231 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.358 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: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -577.711929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.711929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064707 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -157.345 Base-Backbone interact. energy: -0.041 local terms energy: -156.932169 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -558.320907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.320907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.592014 (E_RNA) where: Base-Base interactions energy: -407.842 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.003 local terms energy: -151.018784 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -555.505677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.963761 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -156.115 Base-Backbone interact. energy: 0.634 local terms energy: -155.209712 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -547.658433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.658433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.276194 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.002 local terms energy: -145.595765 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -555.037619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.037619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.663105 (E_RNA) where: Base-Base interactions energy: -404.360 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.325 local terms energy: -150.977957 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -542.656380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.656380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.923629 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.003 local terms energy: -151.593614 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -497.123394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.123394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.080064 (E_RNA) where: Base-Base interactions energy: -362.892 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.018 local terms energy: -135.169940 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -508.061070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.061070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.547886 (E_RNA) where: Base-Base interactions energy: -373.835 where: short stacking energy: -139.831 Base-Backbone interact. energy: -0.168 local terms energy: -134.545749 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -593.186557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.186557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321658 (E_RNA) where: Base-Base interactions energy: -430.441 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.004 local terms energy: -162.876981 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -49.541 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -582.278636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.278636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438925 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.002 local terms energy: -154.152874 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.600 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: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -579.582795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.582795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826440 (E_RNA) where: Base-Base interactions energy: -418.660 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.008 local terms energy: -161.158257 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -568.459984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.459984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.141028 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.001 local terms energy: -156.127483 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -567.002576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.002576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.249401 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.005 local terms energy: -158.230511 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -548.483696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.483696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.093959 (E_RNA) where: Base-Base interactions energy: -405.050 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.008 local terms energy: -144.035565 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -47.066 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: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -552.619414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.619414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.134765 (E_RNA) where: Base-Base interactions energy: -409.305 where: short stacking energy: -153.718 Base-Backbone interact. energy: -0.013 local terms energy: -143.983031 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -533.378821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.378821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.747723 (E_RNA) where: Base-Base interactions energy: -391.519 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.005 local terms energy: -142.338597 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -473.628557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.628557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.264385 (E_RNA) where: Base-Base interactions energy: -347.605 where: short stacking energy: -125.624 Base-Backbone interact. energy: -0.015 local terms energy: -133.644636 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -514.140128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.140128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.315556 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -144.490 Base-Backbone interact. energy: -0.017 local terms energy: -119.105787 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -599.789570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.789570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.878174 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.004 local terms energy: -171.917398 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -51.542 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -589.681310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.957421 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.003 local terms energy: -170.662869 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -578.423673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.423673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518141 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.004 local terms energy: -152.253288 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -51.655 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: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -573.819830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.819830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.001310 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -155.861 Base-Backbone interact. energy: -0.003 local terms energy: -150.918452 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -50.844 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: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -578.325735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.325735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.562288 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.042 local terms energy: -158.914804 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.594 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: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -561.249526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.249526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.506950 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.016 local terms energy: -145.171192 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.257 (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: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -540.979815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.979815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.026098 (E_RNA) where: Base-Base interactions energy: -405.426 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.095 local terms energy: -136.504986 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -50.552 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -544.550446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.755852 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.003 local terms energy: -146.691242 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -516.610019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.610019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.306688 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.010 local terms energy: -140.077481 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -447.264966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.264966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.473047 (E_RNA) where: Base-Base interactions energy: -330.221 where: short stacking energy: -121.670 Base-Backbone interact. energy: -0.120 local terms energy: -121.132141 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -589.227288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.227288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.661638 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.001 local terms energy: -163.871100 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.879 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: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -585.856384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.122131 (E_RNA) where: Base-Base interactions energy: -415.850 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.001 local terms energy: -170.270937 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -573.962326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.962326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.300999 (E_RNA) where: Base-Base interactions energy: -417.805 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.575 local terms energy: -155.920517 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -576.697003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.697003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787523 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.007 local terms energy: -153.758141 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -51.233 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: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -571.448689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.448689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.917744 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.004 local terms energy: -160.061623 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -562.829399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.829399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.350249 (E_RNA) where: Base-Base interactions energy: -407.192 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.019 local terms energy: -156.139371 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.443 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: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -560.071033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.071033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.602017 (E_RNA) where: Base-Base interactions energy: -409.616 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.023 local terms energy: -150.962668 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -528.962880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.962880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.710089 (E_RNA) where: Base-Base interactions energy: -390.272 where: short stacking energy: -151.053 Base-Backbone interact. energy: 0.152 local terms energy: -140.338288 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -524.619609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.619609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.059621 (E_RNA) where: Base-Base interactions energy: -391.506 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.002 local terms energy: -134.104132 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -451.091215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.091215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.021515 (E_RNA) where: Base-Base interactions energy: -327.634 where: short stacking energy: -121.039 Base-Backbone interact. energy: 0.058 local terms energy: -127.128614 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -599.456328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.456328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.667516 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.001 local terms energy: -168.662918 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -585.255239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.255239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.805434 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.001 local terms energy: -169.350579 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.329 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: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -574.734922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.734922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.148459 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.028 local terms energy: -165.927294 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -575.884967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.884967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938890 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.242 local terms energy: -155.037757 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.088 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: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -561.705362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.705362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.931984 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.003 local terms energy: -151.672452 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.227 (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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -564.506599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.506599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779466 (E_RNA) where: Base-Base interactions energy: -413.812 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.001 local terms energy: -150.966467 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.743 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -533.718149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.718149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.359009 (E_RNA) where: Base-Base interactions energy: -402.150 where: short stacking energy: -147.121 Base-Backbone interact. energy: -0.110 local terms energy: -132.099204 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -515.674039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.674039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.451772 (E_RNA) where: Base-Base interactions energy: -378.893 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.007 local terms energy: -138.551382 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -460.195838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.195838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.433535 (E_RNA) where: Base-Base interactions energy: -354.942 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.046 local terms energy: -108.445386 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -523.028983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.028983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.341279 (E_RNA) where: Base-Base interactions energy: -394.443 where: short stacking energy: -149.881 Base-Backbone interact. energy: 0.264 local terms energy: -129.162076 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -44.753 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: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -590.749338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.749338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.797125 (E_RNA) where: Base-Base interactions energy: -427.467 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.239 local terms energy: -163.091561 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -579.282006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618663 (E_RNA) where: Base-Base interactions energy: -427.759 where: short stacking energy: -159.362 Base-Backbone interact. energy: 0.214 local terms energy: -152.073655 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -50.676 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -576.579734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.579734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.773157 (E_RNA) where: Base-Base interactions energy: -422.936 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.000 local terms energy: -153.836484 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -572.975191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.975191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.118171 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.002 local terms energy: -154.453787 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -560.670584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.670584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.040305 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.010 local terms energy: -154.804073 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -552.664723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.664723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.017406 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.042 local terms energy: -146.825480 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -526.151405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.151405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.965097 (E_RNA) where: Base-Base interactions energy: -385.963 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.012 local terms energy: -140.989485 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -521.202512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.202512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.859079 (E_RNA) where: Base-Base interactions energy: -388.497 where: short stacking energy: -139.169 Base-Backbone interact. energy: -0.022 local terms energy: -133.340683 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -486.067508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.067508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.030614 (E_RNA) where: Base-Base interactions energy: -350.542 where: short stacking energy: -124.386 Base-Backbone interact. energy: -0.925 local terms energy: -136.563577 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -32.658 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: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -517.511680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.511680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.360154 (E_RNA) where: Base-Base interactions energy: -377.587 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.022 local terms energy: -140.750607 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -46.735 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: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -595.378571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.378571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.452421 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.007 local terms energy: -168.388841 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -591.388863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.627045 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.009 local terms energy: -164.157487 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -51.864 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: 450 Temperature: 1.000000 Total energy: -568.911822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.911822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176203 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.001 local terms energy: -155.060250 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -572.900044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.280458 (E_RNA) where: Base-Base interactions energy: -417.548 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.001 local terms energy: -155.730703 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -570.320441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.320441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.678410 (E_RNA) where: Base-Base interactions energy: -419.681 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.044 local terms energy: -150.953364 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.237 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: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -573.895821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.895821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166846 (E_RNA) where: Base-Base interactions energy: -413.588 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.002 local terms energy: -160.577043 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -544.689107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.689107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.204686 (E_RNA) where: Base-Base interactions energy: -398.461 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.575 local terms energy: -146.168103 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.738 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: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -530.507417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.507417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.079289 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -144.581 Base-Backbone interact. energy: 0.575 local terms energy: -130.995925 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -49.190 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: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -529.007382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.007382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.306590 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.001 local terms energy: -137.321599 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -49.001 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: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -439.532153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.532153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.230224 (E_RNA) where: Base-Base interactions energy: -337.803 where: short stacking energy: -130.232 Base-Backbone interact. energy: 0.875 local terms energy: -109.301571 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 6.698 (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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -592.377566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.588139 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.001 local terms energy: -165.517435 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -583.397982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808265 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.002 local terms energy: -165.084543 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -585.339560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.339560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.019094 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.000 local terms energy: -163.190383 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -571.363229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.363229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.968793 (E_RNA) where: Base-Base interactions energy: -409.493 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.000 local terms energy: -162.475504 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -52.146 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -560.124100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.124100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.333460 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.036 local terms energy: -149.129674 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -48.291 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: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -563.115229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.115229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.183202 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.014 local terms energy: -155.361107 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -48.778 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: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -542.818828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.818828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.013085 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.005 local terms energy: -143.187592 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.488 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: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -521.033188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.033188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.842140 (E_RNA) where: Base-Base interactions energy: -377.115 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.272 local terms energy: -144.855285 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -538.273410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.273410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.007618 (E_RNA) where: Base-Base interactions energy: -399.352 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.009 local terms energy: -139.646292 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -47.834 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: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -459.059186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.059186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.799691 (E_RNA) where: Base-Base interactions energy: -344.220 where: short stacking energy: -129.988 Base-Backbone interact. energy: -0.672 local terms energy: -122.907735 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 8.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -590.594132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.594132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.991380 (E_RNA) where: Base-Base interactions energy: -436.679 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.044 local terms energy: -154.268242 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -48.821 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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -586.141716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.141716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.597555 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.445 local terms energy: -158.511308 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -51.665 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: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -571.953206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.953206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.391866 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.043 local terms energy: -159.217661 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -572.409177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.409177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.678020 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.000 local terms energy: -155.245274 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.179 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: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -569.433200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.433200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.800365 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.004 local terms energy: -153.933370 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -50.889 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: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -556.184022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.184022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.036549 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.128 local terms energy: -142.044833 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -529.121874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.121874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.448869 (E_RNA) where: Base-Base interactions energy: -395.216 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.004 local terms energy: -135.816348 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -518.174549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.174549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.853296 (E_RNA) where: Base-Base interactions energy: -385.027 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.045 local terms energy: -133.781155 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -529.183819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.183819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.397340 (E_RNA) where: Base-Base interactions energy: -384.655 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.056 local terms energy: -144.686687 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -45.931 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -445.043599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.043599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.548790 (E_RNA) where: Base-Base interactions energy: -326.938 where: short stacking energy: -121.191 Base-Backbone interact. energy: 0.452 local terms energy: -128.062532 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -599.789782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.789782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.875093 (E_RNA) where: Base-Base interactions energy: -436.753 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.002 local terms energy: -164.191131 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -52.949 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -585.686955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.686955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.048097 (E_RNA) where: Base-Base interactions energy: -419.207 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.001 local terms energy: -166.839362 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -49.754 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: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -573.924108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.284069 (E_RNA) where: Base-Base interactions energy: -421.579 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.002 local terms energy: -152.702358 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -567.341993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.341993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571880 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.008 local terms energy: -157.060618 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.124 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: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -562.067398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.067398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.574111 (E_RNA) where: Base-Base interactions energy: -405.652 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.017 local terms energy: -156.905071 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -539.718742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.718742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.311460 (E_RNA) where: Base-Base interactions energy: -391.768 where: short stacking energy: -150.059 Base-Backbone interact. energy: -0.590 local terms energy: -147.953438 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -550.431369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.431369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.067485 (E_RNA) where: Base-Base interactions energy: -402.139 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.004 local terms energy: -148.924526 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -534.862987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.862987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.434803 (E_RNA) where: Base-Base interactions energy: -396.917 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.002 local terms energy: -139.234235 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -504.497443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.497443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823726 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.130 local terms energy: -121.937986 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -462.419224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.419224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.988091 (E_RNA) where: Base-Base interactions energy: -340.208 where: short stacking energy: -128.048 Base-Backbone interact. energy: -0.311 local terms energy: -131.468662 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -595.099281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.099281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.279530 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.001 local terms energy: -161.360551 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.396 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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -585.870633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.870633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.636419 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.290 local terms energy: -161.208719 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -585.696613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.696613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747312 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.000 local terms energy: -157.933300 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.372 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: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -567.257276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.257276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.407127 (E_RNA) where: Base-Base interactions energy: -413.009 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.001 local terms energy: -154.397013 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.516 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: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -558.053783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.053783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.143914 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.095 local terms energy: -139.675594 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -44.168 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: 454 Temperature: 1.150000 Total energy: -560.681293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.681293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069641 (E_RNA) where: Base-Base interactions energy: -394.390 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.289 local terms energy: -166.391225 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -538.720432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.720432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.229768 (E_RNA) where: Base-Base interactions energy: -399.517 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.002 local terms energy: -140.622830 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -547.486539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.486539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.100651 (E_RNA) where: Base-Base interactions energy: -400.665 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.003 local terms energy: -147.433561 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -47.892 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: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -527.331616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.331616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.953112 (E_RNA) where: Base-Base interactions energy: -383.668 where: short stacking energy: -144.669 Base-Backbone interact. energy: -0.008 local terms energy: -144.277416 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -435.649439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.649439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.208801 (E_RNA) where: Base-Base interactions energy: -333.932 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.244 local terms energy: -108.032726 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -590.487611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.487611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.809734 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.042 local terms energy: -166.756161 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -587.498435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.762497 (E_RNA) where: Base-Base interactions energy: -431.525 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.035 local terms energy: -156.202764 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -579.741925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.741925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.908890 (E_RNA) where: Base-Base interactions energy: -421.849 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.006 local terms energy: -158.054396 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -52.832 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: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -565.080638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.080638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.410709 (E_RNA) where: Base-Base interactions energy: -418.307 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.003 local terms energy: -147.100661 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -567.161866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.161866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.693708 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.185 local terms energy: -159.692246 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -571.997227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.997227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.299309 (E_RNA) where: Base-Base interactions energy: -407.957 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.001 local terms energy: -164.342251 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.254 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -533.422135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.422135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.812599 (E_RNA) where: Base-Base interactions energy: -385.419 where: short stacking energy: -143.057 Base-Backbone interact. energy: -0.007 local terms energy: -150.070878 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -517.362068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.362068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.342603 (E_RNA) where: Base-Base interactions energy: -385.321 where: short stacking energy: -142.603 Base-Backbone interact. energy: -0.008 local terms energy: -133.518542 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -525.209698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.209698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.535706 (E_RNA) where: Base-Base interactions energy: -393.421 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.002 local terms energy: -132.112761 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -46.714 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: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -410.532782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.532782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.043314 (E_RNA) where: Base-Base interactions energy: -305.508 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.944 local terms energy: -116.590450 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 12.511 (S_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: 456 Temperature: 0.900000 Total energy: -593.723224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.723224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.950338 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.001 local terms energy: -159.007896 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -51.847 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -589.268237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.268237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.270243 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.001 local terms energy: -162.524248 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -581.335234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.398928 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.001 local terms energy: -159.363701 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -567.870979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.870979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.412634 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.041 local terms energy: -150.057101 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -576.349072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.349072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509110 (E_RNA) where: Base-Base interactions energy: -414.249 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.582 local terms energy: -161.678105 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -51.776 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: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -573.126099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.126099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.845644 (E_RNA) where: Base-Base interactions energy: -408.447 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.000 local terms energy: -165.398527 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -531.100356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.100356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.302939 (E_RNA) where: Base-Base interactions energy: -383.727 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.166 local terms energy: -147.410092 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -44.267 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -534.780386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.780386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.465299 (E_RNA) where: Base-Base interactions energy: -394.830 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.016 local terms energy: -140.619114 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -47.242 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: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -435.618655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.618655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.145777 (E_RNA) where: Base-Base interactions energy: -317.783 where: short stacking energy: -115.308 Base-Backbone interact. energy: -0.390 local terms energy: -123.972941 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -514.934257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.934257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.179526 (E_RNA) where: Base-Base interactions energy: -391.079 where: short stacking energy: -146.305 Base-Backbone interact. energy: -0.003 local terms energy: -125.097825 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -592.647770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.647770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306146 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.002 local terms energy: -170.610987 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.593 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: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -585.242378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.242378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.386365 (E_RNA) where: Base-Base interactions energy: -423.112 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.156 local terms energy: -162.117646 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -579.848750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.016736 (E_RNA) where: Base-Base interactions energy: -411.504 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.000 local terms energy: -170.045638 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -570.543222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.543222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.926567 (E_RNA) where: Base-Base interactions energy: -420.713 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.000 local terms energy: -150.213136 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -47.721 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -564.096830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.096830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279662 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.003 local terms energy: -152.937454 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -50.077 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: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -556.722453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.722453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.432690 (E_RNA) where: Base-Base interactions energy: -420.385 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.015 local terms energy: -137.033305 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -47.483 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: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -533.851640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.851640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.110092 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.036 local terms energy: -137.151979 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -39.952 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: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -536.726900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.726900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.467205 (E_RNA) where: Base-Base interactions energy: -400.991 where: short stacking energy: -155.453 Base-Backbone interact. energy: 0.781 local terms energy: -137.256943 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -46.557 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -427.258018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.258018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.616142 (E_RNA) where: Base-Base interactions energy: -313.281 where: short stacking energy: -112.881 Base-Backbone interact. energy: -0.540 local terms energy: -121.794514 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -522.573578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.573578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.090270 (E_RNA) where: Base-Base interactions energy: -378.806 where: short stacking energy: -138.038 Base-Backbone interact. energy: -0.003 local terms energy: -145.280998 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -588.556155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.556155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.756404 (E_RNA) where: Base-Base interactions energy: -426.749 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.001 local terms energy: -162.006468 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.176 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: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -585.294772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.294772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.447896 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.002 local terms energy: -160.631565 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -584.552599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.552599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.429806 (E_RNA) where: Base-Base interactions energy: -418.217 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.211 local terms energy: -167.060916 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -568.379664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.379664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.628144 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.280 local terms energy: -156.255344 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -565.082223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.082223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.575671 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.000 local terms energy: -149.605351 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -50.242 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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -561.325102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.325102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.439969 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.017 local terms energy: -143.623690 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -49.886 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: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -537.448588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.448588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.246367 (E_RNA) where: Base-Base interactions energy: -393.231 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.217 local terms energy: -148.784949 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -523.705636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.705636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.491777 (E_RNA) where: Base-Base interactions energy: -387.539 where: short stacking energy: -145.372 Base-Backbone interact. energy: 0.375 local terms energy: -137.327306 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -526.208157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.208157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.674726 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.004 local terms energy: -137.846604 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -49.201 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: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -426.834575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.834575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.305915 (E_RNA) where: Base-Base interactions energy: -324.151 where: short stacking energy: -108.230 Base-Backbone interact. energy: -0.417 local terms energy: -105.737910 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -597.391544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.391544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.661490 (E_RNA) where: Base-Base interactions energy: -425.490 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.245 local terms energy: -171.926365 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -584.877616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.877616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.134151 (E_RNA) where: Base-Base interactions energy: -419.249 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.012 local terms energy: -167.229638 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -580.158751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.158751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.348727 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.166 local terms energy: -163.379907 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.971 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -583.442128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.442128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.530062 (E_RNA) where: Base-Base interactions energy: -425.165 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.002 local terms energy: -158.362895 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -565.674290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.674290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.154772 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.003 local terms energy: -157.658490 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -560.070058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288311 (E_RNA) where: Base-Base interactions energy: -413.513 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.004 local terms energy: -146.771624 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -547.699274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.485253 (E_RNA) where: Base-Base interactions energy: -399.026 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.007 local terms energy: -150.435412 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -539.146578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.146578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.573877 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.055 local terms energy: -150.560766 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -530.837104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.837104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.060116 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.044 local terms energy: -132.916050 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -46.020 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: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -446.981637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.981637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.249432 (E_RNA) where: Base-Base interactions energy: -338.075 where: short stacking energy: -125.222 Base-Backbone interact. energy: 0.430 local terms energy: -122.604257 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 13.268 (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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -592.975837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.251251 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.129 local terms energy: -176.056744 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -585.211223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.211223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.338823 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.003 local terms energy: -164.564708 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -576.066652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.066652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.370815 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.125 local terms energy: -160.018689 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -576.769156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.769156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.940354 (E_RNA) where: Base-Base interactions energy: -418.179 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.000 local terms energy: -158.761292 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.726 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: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -558.774434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.774434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.774147 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.288 local terms energy: -145.083485 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.311 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: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -553.257697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.257697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.595055 (E_RNA) where: Base-Base interactions energy: -400.530 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.018 local terms energy: -153.047324 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -51.313 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: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -548.568433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.568433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.983650 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -155.615 Base-Backbone interact. energy: 0.071 local terms energy: -141.396528 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -539.643083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.643083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.978203 (E_RNA) where: Base-Base interactions energy: -402.047 where: short stacking energy: -152.380 Base-Backbone interact. energy: 0.221 local terms energy: -138.229910 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -525.428834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.428834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.372651 (E_RNA) where: Base-Base interactions energy: -384.479 where: short stacking energy: -146.662 Base-Backbone interact. energy: 1.137 local terms energy: -144.244946 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -434.894612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.894612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.637749 (E_RNA) where: Base-Base interactions energy: -328.976 where: short stacking energy: -122.338 Base-Backbone interact. energy: -0.428 local terms energy: -112.233139 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 6.743 (S_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: 461 Temperature: 0.900000 Total energy: -588.235876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.235876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650126 (E_RNA) where: Base-Base interactions energy: -419.656 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.292 local terms energy: -168.702459 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -585.463435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.463435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631709 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.002 local terms energy: -162.740441 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -583.398238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.576283 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.004 local terms energy: -162.809797 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -50.569 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: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -573.074873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.074873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.393406 (E_RNA) where: Base-Base interactions energy: -416.917 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.009 local terms energy: -156.467418 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.978 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -567.326005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.326005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.595147 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.046 local terms energy: -156.033958 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -573.224020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.224020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.522719 (E_RNA) where: Base-Base interactions energy: -416.021 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.001 local terms energy: -157.500982 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -49.895 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: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -557.128153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.721710 (E_RNA) where: Base-Base interactions energy: -401.751 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.000 local terms energy: -155.970724 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -543.584936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.584936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.022297 (E_RNA) where: Base-Base interactions energy: -398.768 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.005 local terms energy: -145.841729 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -546.894609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.894609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.315961 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.576 local terms energy: -153.195154 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -438.011005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.011005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.604359 (E_RNA) where: Base-Base interactions energy: -326.118 where: short stacking energy: -118.410 Base-Backbone interact. energy: -0.999 local terms energy: -120.487406 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 9.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -593.971022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.971022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.071983 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.000 local terms energy: -166.290295 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -586.470036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.470036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.769049 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.000 local terms energy: -163.941926 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -574.126838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.126838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.282717 (E_RNA) where: Base-Base interactions energy: -420.587 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.240 local terms energy: -153.455348 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -566.035871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.035871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211856 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.013 local terms energy: -149.457963 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.588 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -568.718905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.806341 (E_RNA) where: Base-Base interactions energy: -420.373 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.002 local terms energy: -148.432236 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -50.009 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: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -566.199981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.199981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.749969 (E_RNA) where: Base-Base interactions energy: -412.805 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.001 local terms energy: -153.943945 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -552.652741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.652741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.333160 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.001 local terms energy: -138.995422 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -51.342 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -541.583908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.583908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.700123 (E_RNA) where: Base-Base interactions energy: -398.551 where: short stacking energy: -147.949 Base-Backbone interact. energy: 1.757 local terms energy: -146.322071 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -525.157303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.157303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.444562 (E_RNA) where: Base-Base interactions energy: -389.011 where: short stacking energy: -143.979 Base-Backbone interact. energy: 2.833 local terms energy: -139.266696 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -46.162 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: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -421.254528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.254528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.368631 (E_RNA) where: Base-Base interactions energy: -315.815 where: short stacking energy: -116.707 Base-Backbone interact. energy: -0.600 local terms energy: -117.953985 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 13.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -586.646337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.646337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.950420 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.001 local terms energy: -161.542352 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.332 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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -593.802637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.802637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344318 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.002 local terms energy: -161.403404 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.640 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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -570.746015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.746015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.763921 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.028 local terms energy: -153.152233 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -574.844252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.316091 (E_RNA) where: Base-Base interactions energy: -427.299 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.008 local terms energy: -148.009452 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -574.944718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.944718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.449345 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.163 local terms energy: -157.582253 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -556.171059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.171059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.388449 (E_RNA) where: Base-Base interactions energy: -407.140 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.001 local terms energy: -149.247290 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -47.589 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: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -560.015256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.015256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.384895 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.042 local terms energy: -160.448570 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.721 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: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -531.887993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.887993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.070141 (E_RNA) where: Base-Base interactions energy: -392.590 where: short stacking energy: -143.069 Base-Backbone interact. energy: 0.097 local terms energy: -139.647518 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -533.159666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.159666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.538721 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -144.658 Base-Backbone interact. energy: -0.006 local terms energy: -145.568239 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -427.453651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.453651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.713570 (E_RNA) where: Base-Base interactions energy: -330.414 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.416 local terms energy: -104.882951 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -588.597793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.597793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797425 (E_RNA) where: Base-Base interactions energy: -432.548 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.246 local terms energy: -156.178057 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -586.686605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.686605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.039192 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.240 local terms energy: -164.385109 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -582.375494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.375494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.551243 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.001 local terms energy: -159.307071 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -577.665240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.751909 (E_RNA) where: Base-Base interactions energy: -421.126 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.170 local terms energy: -156.456355 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.886 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: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -570.631690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133834 (E_RNA) where: Base-Base interactions energy: -411.880 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.003 local terms energy: -159.251267 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -560.306343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.306343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.588634 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.006 local terms energy: -154.127314 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -524.580094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.580094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.200800 (E_RNA) where: Base-Base interactions energy: -390.747 where: short stacking energy: -142.869 Base-Backbone interact. energy: -0.001 local terms energy: -135.961218 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -546.169033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.169033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628115 (E_RNA) where: Base-Base interactions energy: -393.268 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.021 local terms energy: -153.339062 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -530.022725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.022725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.336512 (E_RNA) where: Base-Base interactions energy: -385.817 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.093 local terms energy: -144.426780 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -411.279227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.279227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.781907 (E_RNA) where: Base-Base interactions energy: -299.854 where: short stacking energy: -103.105 Base-Backbone interact. energy: -0.636 local terms energy: -120.291709 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 9.503 (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: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -591.987473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.987473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.454288 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.001 local terms energy: -165.145582 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -593.621552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.621552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853268 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.001 local terms energy: -167.159896 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -566.216285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.216285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498674 (E_RNA) where: Base-Base interactions energy: -416.668 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.003 local terms energy: -149.828344 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.111 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: 465 Temperature: 1.050000 Total energy: -578.343771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.343771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.826426 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.001 local terms energy: -164.464405 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -52.137 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: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -571.556422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.556422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.983807 (E_RNA) where: Base-Base interactions energy: -423.949 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.164 local terms energy: -147.871124 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -557.553620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.553620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.950026 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.022 local terms energy: -155.137669 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -538.012887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.012887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.303129 (E_RNA) where: Base-Base interactions energy: -400.781 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.002 local terms energy: -137.539176 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -531.397203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.397203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.218452 (E_RNA) where: Base-Base interactions energy: -400.315 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.002 local terms energy: -131.901118 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -47.809 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: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -545.149333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.149333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.367504 (E_RNA) where: Base-Base interactions energy: -399.044 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.015 local terms energy: -146.308251 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -50.418 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: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -410.769249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.769249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.865723 (E_RNA) where: Base-Base interactions energy: -305.327 where: short stacking energy: -109.132 Base-Backbone interact. energy: -1.683 local terms energy: -118.855613 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 15.096 (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: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -591.157530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.157530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249424 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.001 local terms energy: -163.366565 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -50.622 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: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -584.984390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.984390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.470989 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.003 local terms energy: -155.757358 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -585.825946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.825946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.099305 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.002 local terms energy: -176.910549 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -573.516694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.516694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.852406 (E_RNA) where: Base-Base interactions energy: -409.433 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.002 local terms energy: -164.417796 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -51.378 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -558.876744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.876744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.571974 (E_RNA) where: Base-Base interactions energy: -402.312 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.015 local terms energy: -157.244290 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -560.221941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.221941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.551776 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.003 local terms energy: -135.766923 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -549.711152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.711152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.803645 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.005 local terms energy: -138.847584 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -543.233115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.233115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.317283 (E_RNA) where: Base-Base interactions energy: -393.883 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.122 local terms energy: -150.311963 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -536.026927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.026927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.198085 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.012 local terms energy: -135.356994 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -51.657 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: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -410.173813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.173813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.624091 (E_RNA) where: Base-Base interactions energy: -309.712 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.678 local terms energy: -107.234219 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -589.580700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.580700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631817 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.031 local terms energy: -160.158151 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -585.840735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.840735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015542 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.002 local terms energy: -165.974554 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -48.235 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: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -575.897681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.897681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.200329 (E_RNA) where: Base-Base interactions energy: -412.634 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.001 local terms energy: -163.565508 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -586.102017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.102017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407587 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.041 local terms energy: -161.831279 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.505 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -564.726355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.312450 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.001 local terms energy: -150.764727 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -564.272220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.272220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.478512 (E_RNA) where: Base-Base interactions energy: -411.032 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.002 local terms energy: -153.444756 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -531.052548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.052548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.738768 (E_RNA) where: Base-Base interactions energy: -388.606 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.058 local terms energy: -144.255770 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -549.271830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.271830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.673015 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.011 local terms energy: -151.179385 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -548.846414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.846414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.378263 (E_RNA) where: Base-Base interactions energy: -401.097 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.001 local terms energy: -148.280633 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.852 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: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -413.869441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.869441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.507992 (E_RNA) where: Base-Base interactions energy: -315.873 where: short stacking energy: -109.197 Base-Backbone interact. energy: -0.958 local terms energy: -112.677090 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 15.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -589.854849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.854849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.193841 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.004 local terms energy: -162.428054 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -572.563192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.563192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.857000 (E_RNA) where: Base-Base interactions energy: -416.106 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.016 local terms energy: -157.866006 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -578.970370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.970370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.605529 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.001 local terms energy: -156.905925 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -49.380 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -571.637001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.637001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017651 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.001 local terms energy: -153.834329 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.749 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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -566.048802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.048802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088254 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.008 local terms energy: -147.352396 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -553.959535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.959535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.147522 (E_RNA) where: Base-Base interactions energy: -400.195 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.002 local terms energy: -153.949951 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -556.805651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.805651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.471814 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.043 local terms energy: -152.876492 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -519.309137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.309137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.956191 (E_RNA) where: Base-Base interactions energy: -375.033 where: short stacking energy: -136.075 Base-Backbone interact. energy: -0.300 local terms energy: -144.623808 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -544.238084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.238084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.673435 (E_RNA) where: Base-Base interactions energy: -403.075 where: short stacking energy: -149.968 Base-Backbone interact. energy: 1.788 local terms energy: -143.386735 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -51.838 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: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -420.700806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.700806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.650253 (E_RNA) where: Base-Base interactions energy: -318.184 where: short stacking energy: -114.526 Base-Backbone interact. energy: -0.333 local terms energy: -111.133713 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -590.716945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.716945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.877680 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.000 local terms energy: -160.945315 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.584 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -585.532680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.532680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676217 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.012 local terms energy: -158.754307 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -564.960671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.960671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.148436 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.001 local terms energy: -147.621505 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -576.803526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.803526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008179 (E_RNA) where: Base-Base interactions energy: -426.283 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.240 local terms energy: -150.888450 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -562.453938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.453938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582209 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.004 local terms energy: -152.279116 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -47.780 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: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -554.005287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.005287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.349118 (E_RNA) where: Base-Base interactions energy: -404.833 where: short stacking energy: -153.243 Base-Backbone interact. energy: -0.004 local terms energy: -149.511631 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -546.003018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.003018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.277983 (E_RNA) where: Base-Base interactions energy: -412.688 where: short stacking energy: -153.174 Base-Backbone interact. energy: -0.005 local terms energy: -133.585401 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -46.724 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: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -533.187343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.187343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.501326 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.011 local terms energy: -145.615475 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -48.511 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: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -534.958894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.958894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.577511 (E_RNA) where: Base-Base interactions energy: -392.320 where: short stacking energy: -149.339 Base-Backbone interact. energy: 1.224 local terms energy: -144.772064 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -434.615281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.615281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.369342 (E_RNA) where: Base-Base interactions energy: -325.490 where: short stacking energy: -110.846 Base-Backbone interact. energy: 3.451 local terms energy: -119.330003 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -600.114521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.114521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.247316 (E_RNA) where: Base-Base interactions energy: -432.610 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.002 local terms energy: -167.967203 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -584.541721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.541721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.764041 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.170 local terms energy: -161.243211 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -583.670864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.670864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091233 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.002 local terms energy: -161.132535 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -573.335237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.335237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.143430 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.000 local terms energy: -160.933066 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -49.500 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: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -570.692751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.692751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079147 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.002 local terms energy: -153.171655 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -548.893789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.893789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.509280 (E_RNA) where: Base-Base interactions energy: -404.140 where: short stacking energy: -152.500 Base-Backbone interact. energy: 1.008 local terms energy: -147.886678 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -552.592467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.592467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.234270 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.009 local terms energy: -136.918160 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -550.113587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.113587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.564116 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.044 local terms energy: -149.932155 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -46.645 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: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -537.173612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.173612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.613604 (E_RNA) where: Base-Base interactions energy: -399.702 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.264 local terms energy: -137.646912 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -46.897 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: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -426.957408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.957408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.175462 (E_RNA) where: Base-Base interactions energy: -319.368 where: short stacking energy: -110.242 Base-Backbone interact. energy: -0.435 local terms energy: -113.372715 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 6.218 (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: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -595.633421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.633421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.716243 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.002 local terms energy: -170.039517 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -51.253 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -587.947434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.947434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.263270 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.001 local terms energy: -165.366485 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.288 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: 471 Temperature: 1.000000 Total energy: -580.019454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.019454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.376572 (E_RNA) where: Base-Base interactions energy: -425.882 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.045 local terms energy: -154.449727 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -579.942475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.192126 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.000 local terms energy: -160.435280 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -570.241859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.241859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.287525 (E_RNA) where: Base-Base interactions energy: -416.360 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.002 local terms energy: -153.925545 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -47.169 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: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -567.702342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.702342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.092659 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.051 local terms energy: -157.603154 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -544.236482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.236482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.098666 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.001 local terms energy: -144.263680 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -540.334326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.334326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.593691 (E_RNA) where: Base-Base interactions energy: -405.065 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.003 local terms energy: -136.592517 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -527.957128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.957128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.217328 (E_RNA) where: Base-Base interactions energy: -392.151 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.214 local terms energy: -137.326716 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -371.628111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.628111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.260109 (E_RNA) where: Base-Base interactions energy: -285.141 where: short stacking energy: -93.522 Base-Backbone interact. energy: -0.613 local terms energy: -100.505525 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 14.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -595.580858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.580858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.704176 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.243 local terms energy: -168.435707 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -582.612791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703532 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -156.659 Base-Backbone interact. energy: 0.228 local terms energy: -161.023939 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -582.334052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.334052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.581023 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.216 local terms energy: -165.468194 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -581.662830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.662830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.078603 (E_RNA) where: Base-Base interactions energy: -430.413 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.015 local terms energy: -151.651162 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -567.969933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.969933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.101592 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.001 local terms energy: -150.592840 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.945 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: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -568.343816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.766681 (E_RNA) where: Base-Base interactions energy: -420.184 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.001 local terms energy: -148.581838 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -49.988 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: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -552.224553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.224553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.404469 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.218 local terms energy: -152.115151 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -525.486876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.486876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.007101 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -152.463 Base-Backbone interact. energy: 0.019 local terms energy: -137.555495 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -46.296 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: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -536.276214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.276214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.869347 (E_RNA) where: Base-Base interactions energy: -386.318 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.000 local terms energy: -151.599876 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -374.086674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.086674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.133436 (E_RNA) where: Base-Base interactions energy: -272.970 where: short stacking energy: -100.470 Base-Backbone interact. energy: -0.578 local terms energy: -112.057026 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 11.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -595.009068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.009068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.293861 (E_RNA) where: Base-Base interactions energy: -427.340 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.001 local terms energy: -167.953316 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -52.261 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: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -586.171010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.832378 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.008 local terms energy: -158.453748 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.661 (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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -582.787705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.147632 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.006 local terms energy: -159.857137 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -571.211146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.211146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.299047 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.005 local terms energy: -150.383597 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -571.987951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.987951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.391636 (E_RNA) where: Base-Base interactions energy: -416.696 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.004 local terms energy: -155.692195 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -48.180 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: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -557.828743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.828743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432220 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.003 local terms energy: -147.759942 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -545.264797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.264797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.124101 (E_RNA) where: Base-Base interactions energy: -404.810 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.010 local terms energy: -141.304012 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -559.148939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.148939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301188 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.002 local terms energy: -149.145746 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -50.503 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: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -538.251291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.251291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.650841 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.015 local terms energy: -138.639763 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -46.432 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: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -351.925550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.925550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.439373 (E_RNA) where: Base-Base interactions energy: -249.378 where: short stacking energy: -89.408 Base-Backbone interact. energy: -0.320 local terms energy: -116.741460 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 14.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -589.465755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.465755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.831691 (E_RNA) where: Base-Base interactions energy: -430.806 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.575 local terms energy: -158.450709 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -587.996697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.996697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240354 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.002 local terms energy: -165.347007 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -48.557 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: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -582.518726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.518726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662876 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.002 local terms energy: -161.022011 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -564.682741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.682741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.936529 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.004 local terms energy: -147.682144 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -554.864372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.864372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459694 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.157 local terms energy: -147.663914 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -47.671 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: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -563.241301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.241301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.751753 (E_RNA) where: Base-Base interactions energy: -415.366 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.001 local terms energy: -148.783898 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -549.711829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.711829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.840811 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.001 local terms energy: -144.287620 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -47.011 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -537.925161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.925161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.228293 (E_RNA) where: Base-Base interactions energy: -401.359 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.002 local terms energy: -136.867515 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -519.253505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.253505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.875052 (E_RNA) where: Base-Base interactions energy: -380.050 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.003 local terms energy: -139.822505 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -45.007 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -366.877591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.877591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.120095 (E_RNA) where: Base-Base interactions energy: -267.132 where: short stacking energy: -95.233 Base-Backbone interact. energy: -0.089 local terms energy: -105.899453 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -597.915013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.114844 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.000 local terms energy: -172.796170 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.315 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: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -593.280752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.280752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.521302 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.002 local terms energy: -175.820620 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -587.683274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.683274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.724115 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.005 local terms energy: -157.811360 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -567.242074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.765307 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.020 local terms energy: -147.633676 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -562.731906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.731906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.928454 (E_RNA) where: Base-Base interactions energy: -411.006 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.007 local terms energy: -151.915065 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -50.991 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: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -561.969262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.969262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.536062 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.001 local terms energy: -152.406575 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -544.044666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.044666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.806696 (E_RNA) where: Base-Base interactions energy: -411.116 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.003 local terms energy: -133.687573 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -546.485393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.485393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.758602 (E_RNA) where: Base-Base interactions energy: -401.610 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.044 local terms energy: -145.104485 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -44.805 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: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -529.927175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.927175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.264867 (E_RNA) where: Base-Base interactions energy: -389.231 where: short stacking energy: -146.932 Base-Backbone interact. energy: -0.001 local terms energy: -141.032300 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -48.064 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: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -385.906007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.906007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.423834 (E_RNA) where: Base-Base interactions energy: -274.058 where: short stacking energy: -93.308 Base-Backbone interact. energy: -0.355 local terms energy: -127.010703 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 15.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -591.085561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.085561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.172548 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.004 local terms energy: -164.957606 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -51.089 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: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -583.261309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.261309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.583368 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.000 local terms energy: -165.967281 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -49.841 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: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -578.649137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.649137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.935117 (E_RNA) where: Base-Base interactions energy: -417.232 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.001 local terms energy: -161.702490 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.488 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: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -576.329018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.329018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.716737 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.001 local terms energy: -161.671203 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -563.497510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.497510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.699404 (E_RNA) where: Base-Base interactions energy: -403.240 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.042 local terms energy: -160.417603 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -542.961123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.961123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.424270 (E_RNA) where: Base-Base interactions energy: -398.796 where: short stacking energy: -150.993 Base-Backbone interact. energy: -0.282 local terms energy: -144.346468 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -47.826 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: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -551.874065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.874065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.669292 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.009 local terms energy: -145.416042 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -528.465615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.465615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.646491 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.159 local terms energy: -137.965511 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -44.954 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: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -527.335532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.335532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.887481 (E_RNA) where: Base-Base interactions energy: -384.683 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.038 local terms energy: -145.166179 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -425.764182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.764182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.775524 (E_RNA) where: Base-Base interactions energy: -312.250 where: short stacking energy: -108.804 Base-Backbone interact. energy: -0.114 local terms energy: -121.135554 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -594.252960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.252960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.394251 (E_RNA) where: Base-Base interactions energy: -433.015 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.000 local terms energy: -161.379051 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -581.201755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.201755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.560514 (E_RNA) where: Base-Base interactions energy: -425.306 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.001 local terms energy: -156.252674 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -47.796 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: 477 Temperature: 1.000000 Total energy: -576.009963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.009963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125863 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.003 local terms energy: -157.092983 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -578.591166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.591166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.632202 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.003 local terms energy: -146.994165 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -574.300833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.300833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.417162 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.003 local terms energy: -153.426059 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.251 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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -552.962414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.962414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.141152 (E_RNA) where: Base-Base interactions energy: -413.099 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.002 local terms energy: -140.040991 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -548.975380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.975380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.255646 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.003 local terms energy: -143.971468 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -48.246 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: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -537.299053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.299053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.509199 (E_RNA) where: Base-Base interactions energy: -394.661 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.006 local terms energy: -143.270480 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -511.191966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.191966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.664759 (E_RNA) where: Base-Base interactions energy: -382.970 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.140 local terms energy: -128.554552 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -417.979407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.979407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.966386 (E_RNA) where: Base-Base interactions energy: -315.367 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.308 local terms energy: -113.392490 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 10.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -590.942270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.942270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.010900 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.000 local terms energy: -166.163077 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -587.617762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.788426 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.000 local terms energy: -164.077312 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -569.821789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.821789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.415493 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.004 local terms energy: -158.885105 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -578.114919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.114919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.250044 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.170 local terms energy: -150.038023 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -574.635220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.635220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.975227 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.001 local terms energy: -149.147184 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -546.325069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.325069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.053748 (E_RNA) where: Base-Base interactions energy: -395.432 where: short stacking energy: -143.511 Base-Backbone interact. energy: -0.001 local terms energy: -151.620996 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -557.534943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.534943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.756073 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.006 local terms energy: -156.158900 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.901 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: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -541.349582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.349582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.952327 (E_RNA) where: Base-Base interactions energy: -397.754 where: short stacking energy: -149.683 Base-Backbone interact. energy: -0.170 local terms energy: -144.029004 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -47.089 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: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -503.117303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.117303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.333120 (E_RNA) where: Base-Base interactions energy: -366.562 where: short stacking energy: -133.114 Base-Backbone interact. energy: -0.185 local terms energy: -137.585683 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -403.956885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.956885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.221790 (E_RNA) where: Base-Base interactions energy: -317.964 where: short stacking energy: -105.792 Base-Backbone interact. energy: 1.065 local terms energy: -102.322601 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 15.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -589.497479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631900 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.026 local terms energy: -161.686534 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -587.670101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.990461 (E_RNA) where: Base-Base interactions energy: -425.016 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.007 local terms energy: -162.967276 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -581.335486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646667 (E_RNA) where: Base-Base interactions energy: -425.647 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.001 local terms energy: -155.998700 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -47.851 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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -575.789995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.789995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.932836 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.001 local terms energy: -151.678526 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.840 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -568.642587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.642587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901439 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.017 local terms energy: -151.107245 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -51.819 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -558.639130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.639130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887256 (E_RNA) where: Base-Base interactions energy: -411.290 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.214 local terms energy: -147.382627 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -542.514987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.514987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.698934 (E_RNA) where: Base-Base interactions energy: -413.281 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.034 local terms energy: -129.383466 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -44.749 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -538.875762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.875762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.282308 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.002 local terms energy: -134.562215 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -523.120161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.120161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.008541 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -147.049 Base-Backbone interact. energy: 1.538 local terms energy: -146.330257 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -419.118431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.118431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.291938 (E_RNA) where: Base-Base interactions energy: -326.000 where: short stacking energy: -119.046 Base-Backbone interact. energy: -0.473 local terms energy: -102.237449 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -591.929628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.929628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.170757 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.004 local terms energy: -167.340906 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -579.829342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.829342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094179 (E_RNA) where: Base-Base interactions energy: -418.097 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.008 local terms energy: -161.989319 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -575.830915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.830915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.492822 (E_RNA) where: Base-Base interactions energy: -415.916 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.001 local terms energy: -160.576191 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -571.415874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.665303 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.018 local terms energy: -151.539254 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.133 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: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -550.368148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.368148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.962457 (E_RNA) where: Base-Base interactions energy: -402.751 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.005 local terms energy: -148.206290 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -555.001512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.001512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.524905 (E_RNA) where: Base-Base interactions energy: -406.238 where: short stacking energy: -151.587 Base-Backbone interact. energy: -0.012 local terms energy: -149.274939 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -550.329994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.329994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.585401 (E_RNA) where: Base-Base interactions energy: -405.314 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.280 local terms energy: -145.992245 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -528.607122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.607122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.155813 (E_RNA) where: Base-Base interactions energy: -390.893 where: short stacking energy: -142.651 Base-Backbone interact. energy: -0.364 local terms energy: -137.898700 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -47.292 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: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -521.498291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.498291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.764844 (E_RNA) where: Base-Base interactions energy: -401.369 where: short stacking energy: -148.557 Base-Backbone interact. energy: -0.012 local terms energy: -121.370431 where: bonds (distance) C4'-P energy: -8.931 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -398.362808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.362808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.506623 (E_RNA) where: Base-Base interactions energy: -298.952 where: short stacking energy: -112.248 Base-Backbone interact. energy: 1.363 local terms energy: -115.918192 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 15.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -592.862945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.862945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.369221 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.005 local terms energy: -163.016446 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.073 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: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -581.220122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.220122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.503102 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.160 local terms energy: -156.830473 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.939 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: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -574.531451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.531451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.867016 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.027 local terms energy: -154.064586 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -565.294560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.294560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.421155 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.004 local terms energy: -152.963306 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -566.424417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.424417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.048827 (E_RNA) where: Base-Base interactions energy: -418.024 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.002 local terms energy: -149.022884 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -543.283361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.555154 (E_RNA) where: Base-Base interactions energy: -405.240 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.623 local terms energy: -137.692803 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -45.811 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: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -566.401153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.401153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.633204 (E_RNA) where: Base-Base interactions energy: -410.194 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.575 local terms energy: -155.864122 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -49.069 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: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -510.373441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.373441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.558010 (E_RNA) where: Base-Base interactions energy: -386.276 where: short stacking energy: -142.596 Base-Backbone interact. energy: -0.009 local terms energy: -129.144084 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.871 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -529.728797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.728797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.106031 (E_RNA) where: Base-Base interactions energy: -383.815 where: short stacking energy: -140.094 Base-Backbone interact. energy: -0.003 local terms energy: -146.288187 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -44.845 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: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -375.400552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.400552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.571534 (E_RNA) where: Base-Base interactions energy: -288.296 where: short stacking energy: -105.233 Base-Backbone interact. energy: -0.060 local terms energy: -98.215615 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 11.171 (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: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -596.353103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.353103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.575386 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.006 local terms energy: -166.098969 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -52.234 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: 482 Temperature: 0.950000 Total energy: -586.700307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.700307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068616 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.042 local terms energy: -154.789276 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -49.677 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: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -567.374130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.374130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.766534 (E_RNA) where: Base-Base interactions energy: -408.744 where: short stacking energy: -153.293 Base-Backbone interact. energy: -0.158 local terms energy: -158.863763 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -573.454036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.454036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.718307 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.251 local terms energy: -156.281460 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.525 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: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -545.678666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.678666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.336082 (E_RNA) where: Base-Base interactions energy: -405.066 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.002 local terms energy: -141.267986 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -552.476849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.476849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.012856 (E_RNA) where: Base-Base interactions energy: -408.447 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.044 local terms energy: -144.521985 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -49.186 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: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -544.348260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.348260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150522 (E_RNA) where: Base-Base interactions energy: -401.286 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.083 local terms energy: -143.781264 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -546.253544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.253544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.332957 (E_RNA) where: Base-Base interactions energy: -390.520 where: short stacking energy: -143.776 Base-Backbone interact. energy: -0.001 local terms energy: -156.811975 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -50.713 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -522.669376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.669376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.566907 (E_RNA) where: Base-Base interactions energy: -388.160 where: short stacking energy: -147.809 Base-Backbone interact. energy: -0.002 local terms energy: -135.404407 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -48.587 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: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -421.251704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.251704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.470670 (E_RNA) where: Base-Base interactions energy: -328.397 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.660 local terms energy: -102.413648 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 10.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -593.380936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.380936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.648148 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.158 local terms energy: -171.480374 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -584.129290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.129290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.598266 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.113 local terms energy: -163.635136 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -563.837714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.207957 (E_RNA) where: Base-Base interactions energy: -405.491 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.001 local terms energy: -158.715824 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -570.351530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.351530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786863 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.001 local terms energy: -146.852635 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -48.165 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: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -545.802383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.802383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.229524 (E_RNA) where: Base-Base interactions energy: -405.326 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.002 local terms energy: -140.901541 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -560.504223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.590477 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.001 local terms energy: -144.020350 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -48.862 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: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -531.975041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.975041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474120 (E_RNA) where: Base-Base interactions energy: -403.568 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.313 local terms energy: -128.593296 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -539.153126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.153126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.000562 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.016 local terms energy: -143.538561 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -48.402 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: 483 Temperature: 1.300000 Total energy: -527.237468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.237468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.155105 (E_RNA) where: Base-Base interactions energy: -399.004 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.019 local terms energy: -130.132469 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -47.670 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: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -408.428835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.428835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.098332 (E_RNA) where: Base-Base interactions energy: -299.320 where: short stacking energy: -113.480 Base-Backbone interact. energy: -0.846 local terms energy: -118.932243 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 10.669 (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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -589.245381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.245381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.417895 (E_RNA) where: Base-Base interactions energy: -425.656 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.004 local terms energy: -163.757903 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.064 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: 484 Temperature: 0.950000 Total energy: -581.280941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.280941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.830034 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.001 local terms energy: -156.428836 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -577.583971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.583971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791273 (E_RNA) where: Base-Base interactions energy: -422.085 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.042 local terms energy: -155.664001 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -560.837129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665297 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.001 local terms energy: -149.967091 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -549.745490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.232641 (E_RNA) where: Base-Base interactions energy: -406.438 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.027 local terms energy: -143.768081 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -541.018423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.018423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.367665 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.005 local terms energy: -143.309909 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -47.182 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: 484 Temperature: 1.200000 Total energy: -533.063544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.063544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.766027 (E_RNA) where: Base-Base interactions energy: -395.900 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.002 local terms energy: -137.864016 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -549.246181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.246181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.626772 (E_RNA) where: Base-Base interactions energy: -394.924 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.002 local terms energy: -154.700152 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -46.206 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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -525.243879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.243879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.566601 (E_RNA) where: Base-Base interactions energy: -402.153 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.153 local terms energy: -123.260861 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -401.855694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.855694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.995312 (E_RNA) where: Base-Base interactions energy: -298.651 where: short stacking energy: -103.489 Base-Backbone interact. energy: -1.560 local terms energy: -112.783344 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 11.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -596.514694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.514694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.670164 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.001 local terms energy: -168.131285 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -46.622 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: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -575.335182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.335182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.665392 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.002 local terms energy: -151.200339 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -48.743 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: 485 Temperature: 1.000000 Total energy: -571.034134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.471854 (E_RNA) where: Base-Base interactions energy: -415.945 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.196 local terms energy: -155.330604 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -559.550064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.550064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.675985 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.000 local terms energy: -152.595077 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -47.031 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: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -556.213941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.213941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.697954 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.103 local terms energy: -144.258735 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -533.226060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.226060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.134325 (E_RNA) where: Base-Base interactions energy: -394.855 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.007 local terms energy: -139.272627 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -549.263746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.263746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.722758 (E_RNA) where: Base-Base interactions energy: -398.534 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.575 local terms energy: -150.614363 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -545.573536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.573536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.003243 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.164 local terms energy: -132.452937 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -45.932 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: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -531.832115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.832115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.932934 (E_RNA) where: Base-Base interactions energy: -384.675 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.016 local terms energy: -147.241905 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.391 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: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -400.540279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.540279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.830053 (E_RNA) where: Base-Base interactions energy: -297.434 where: short stacking energy: -98.349 Base-Backbone interact. energy: -1.778 local terms energy: -111.617349 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 10.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -591.165411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.165411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.008041 (E_RNA) where: Base-Base interactions energy: -425.155 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.000 local terms energy: -166.852055 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -49.915 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: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -584.294435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.726421 (E_RNA) where: Base-Base interactions energy: -426.760 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.002 local terms energy: -157.964670 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -574.400720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.400720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709620 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.007 local terms energy: -154.587531 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -579.080528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.080528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.327831 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.000 local terms energy: -156.219904 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -555.886933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.886933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.168751 (E_RNA) where: Base-Base interactions energy: -403.551 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.002 local terms energy: -152.616027 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -47.429 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: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -555.186472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.186472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.928643 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.027 local terms energy: -149.529623 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -49.658 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: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -552.830056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.830056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.057014 (E_RNA) where: Base-Base interactions energy: -402.361 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.001 local terms energy: -150.694834 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -50.917 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: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -531.991262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.991262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.443007 (E_RNA) where: Base-Base interactions energy: -383.940 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.000 local terms energy: -148.502807 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -46.715 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: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -529.772567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.772567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.956418 (E_RNA) where: Base-Base interactions energy: -387.859 where: short stacking energy: -146.630 Base-Backbone interact. energy: -0.678 local terms energy: -141.881561 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -406.714828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.714828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.401041 (E_RNA) where: Base-Base interactions energy: -306.553 where: short stacking energy: -112.881 Base-Backbone interact. energy: -0.366 local terms energy: -110.482404 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 10.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -600.854222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.080838 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.006 local terms energy: -166.435325 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -50.434 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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -584.975068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.176413 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.000 local terms energy: -157.566173 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -582.048028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.048028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.272701 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.240 local terms energy: -161.227622 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -561.431707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.431707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.908038 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.002 local terms energy: -143.152380 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -556.648870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.648870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.040921 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.006 local terms energy: -139.913461 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -46.598 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: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -549.888045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.888045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.133663 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.001 local terms energy: -145.462158 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -561.297339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.297339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729688 (E_RNA) where: Base-Base interactions energy: -398.572 where: short stacking energy: -155.463 Base-Backbone interact. energy: 0.183 local terms energy: -163.340553 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -545.027050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.027050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.298398 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.007 local terms energy: -140.093619 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -530.113300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.113300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.303608 (E_RNA) where: Base-Base interactions energy: -383.395 where: short stacking energy: -138.712 Base-Backbone interact. energy: -0.091 local terms energy: -146.817548 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -372.090832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.090832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.925122 (E_RNA) where: Base-Base interactions energy: -278.271 where: short stacking energy: -113.182 Base-Backbone interact. energy: -0.422 local terms energy: -106.231758 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 12.834 (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: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -591.942763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.942763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.133617 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.000 local terms energy: -164.066647 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -579.670033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.670033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826243 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.042 local terms energy: -164.709932 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -51.830 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: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -577.463090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.463090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.621969 (E_RNA) where: Base-Base interactions energy: -416.097 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.013 local terms energy: -161.511779 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -568.507729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.398200 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.042 local terms energy: -156.938184 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -563.288437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.288437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.588572 (E_RNA) where: Base-Base interactions energy: -412.108 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.002 local terms energy: -151.477735 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -47.156 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: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -554.950914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.950914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.448817 (E_RNA) where: Base-Base interactions energy: -409.161 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.001 local terms energy: -146.286934 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -548.767228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.767228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.405505 (E_RNA) where: Base-Base interactions energy: -398.485 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.581 local terms energy: -150.339486 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -51.424 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: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -547.499415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.499415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.760453 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -140.759 Base-Backbone interact. energy: -0.078 local terms energy: -149.252647 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -50.363 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -542.877708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.877708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.317167 (E_RNA) where: Base-Base interactions energy: -402.929 where: short stacking energy: -150.131 Base-Backbone interact. energy: -0.001 local terms energy: -140.387345 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -50.080 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: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -387.349001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.349001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.429887 (E_RNA) where: Base-Base interactions energy: -284.393 where: short stacking energy: -99.553 Base-Backbone interact. energy: 2.046 local terms energy: -117.082575 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 12.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ID_100-d093d8c9_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -586.238154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.238154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486958 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.003 local terms energy: -168.677505 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -580.291843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.291843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447263 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.280 local terms energy: -159.416097 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -579.012349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.012349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130425 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.167 local terms energy: -159.072206 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -49.872 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: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -567.733853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.733853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.769876 (E_RNA) where: Base-Base interactions energy: -416.159 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.003 local terms energy: -152.607698 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -564.714279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.390419 (E_RNA) where: Base-Base interactions energy: -417.939 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.301 local terms energy: -147.150786 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -566.119396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.401527 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.001 local terms energy: -158.352682 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -558.157784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.157784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.485689 (E_RNA) where: Base-Base interactions energy: -406.723 where: short stacking energy: -152.282 Base-Backbone interact. energy: 0.174 local terms energy: -151.936413 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -47.121 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: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -548.717300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.717300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.816559 (E_RNA) where: Base-Base interactions energy: -405.905 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.299 local terms energy: -143.411608 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.099 (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: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -539.895907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.895907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.956344 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -148.998 Base-Backbone interact. energy: -0.012 local terms energy: -137.428954 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -47.450 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: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -396.764684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.764684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.777124 (E_RNA) where: Base-Base interactions energy: -300.127 where: short stacking energy: -108.921 Base-Backbone interact. energy: -0.680 local terms energy: -103.969470 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE