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_220-7ffab9ad/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_220-7ffab9ad/inputs/seq.fa: 2 curr_seq: _UCACCAGCACCCCUUUCCCUU_ curr_seq: _AAGGGAAAGGGGUGCUGGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACCAGCACCCCUUUCCCUU chainId: B, chainSeq: AAGGGAAAGGGGUGCUGGUGA 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_220-7ffab9ad/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_220-7ffab9ad/inputs/seq.fa: 2 curr_seq: _UCACCAGCACCCCUUUCCCUU_ curr_seq: _AAGGGAAAGGGGUGCUGGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACCAGCACCCCUUUCCCUU chainId: B, chainSeq: AAGGGAAAGGGGUGCUGGUGA 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_220-7ffab9ad/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_220-7ffab9ad/inputs/seq.fa: 2 curr_seq: _UCACCAGCACCCCUUUCCCUU_ curr_seq: _AAGGGAAAGGGGUGCUGGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACCAGCACCCCUUUCCCUU chainId: B, chainSeq: AAGGGAAAGGGGUGCUGGUGA 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_220-7ffab9ad/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_220-7ffab9ad/inputs/seq.fa: 2 curr_seq: _UCACCAGCACCCCUUUCCCUU_ curr_seq: _AAGGGAAAGGGGUGCUGGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACCAGCACCCCUUUCCCUU chainId: B, chainSeq: AAGGGAAAGGGGUGCUGGUGA 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_220-7ffab9ad/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_220-7ffab9ad/inputs/seq.fa: 2 curr_seq: _UCACCAGCACCCCUUUCCCUU_ curr_seq: _AAGGGAAAGGGGUGCUGGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACCAGCACCCCUUUCCCUU chainId: B, chainSeq: AAGGGAAAGGGGUGCUGGUGA 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_220-7ffab9ad/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_220-7ffab9ad/inputs/seq.fa: 2 curr_seq: _UCACCAGCACCCCUUUCCCUU_ curr_seq: _AAGGGAAAGGGGUGCUGGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACCAGCACCCCUUUCCCUU chainId: B, chainSeq: AAGGGAAAGGGGUGCUGGUGA 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_220-7ffab9ad/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_220-7ffab9ad/inputs/seq.fa: 2 curr_seq: _UCACCAGCACCCCUUUCCCUU_ curr_seq: _AAGGGAAAGGGGUGCUGGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACCAGCACCCCUUUCCCUU chainId: B, chainSeq: AAGGGAAAGGGGUGCUGGUGA 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_220-7ffab9ad/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_220-7ffab9ad/inputs/seq.fa: 2 curr_seq: _UCACCAGCACCCCUUUCCCUU_ curr_seq: _AAGGGAAAGGGGUGCUGGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACCAGCACCCCUUUCCCUU chainId: B, chainSeq: AAGGGAAAGGGGUGCUGGUGA 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_220-7ffab9ad/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_220-7ffab9ad/inputs/seq.fa: 2 curr_seq: _UCACCAGCACCCCUUUCCCUU_ curr_seq: _AAGGGAAAGGGGUGCUGGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACCAGCACCCCUUUCCCUU chainId: B, chainSeq: AAGGGAAAGGGGUGCUGGUGA 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_220-7ffab9ad/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_220-7ffab9ad/inputs/seq.fa: 2 curr_seq: _UCACCAGCACCCCUUUCCCUU_ curr_seq: _AAGGGAAAGGGGUGCUGGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACCAGCACCCCUUUCCCUU chainId: B, chainSeq: AAGGGAAAGGGGUGCUGGUGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 661.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.799620 (E_RNA) where: Base-Base interactions energy: -2.768 where: short stacking energy: -2.768 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: 759.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 661.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.799620 (E_RNA) where: Base-Base interactions energy: -2.768 where: short stacking energy: -2.768 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: 759.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 661.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.799620 (E_RNA) where: Base-Base interactions energy: -2.768 where: short stacking energy: -2.768 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: 759.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 661.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.799620 (E_RNA) where: Base-Base interactions energy: -2.768 where: short stacking energy: -2.768 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: 759.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 661.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.799620 (E_RNA) where: Base-Base interactions energy: -2.768 where: short stacking energy: -2.768 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: 759.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 661.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.799620 (E_RNA) where: Base-Base interactions energy: -2.768 where: short stacking energy: -2.768 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: 759.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 661.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.799620 (E_RNA) where: Base-Base interactions energy: -2.768 where: short stacking energy: -2.768 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: 759.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 661.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.799620 (E_RNA) where: Base-Base interactions energy: -2.768 where: short stacking energy: -2.768 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: 759.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 661.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.799620 (E_RNA) where: Base-Base interactions energy: -2.768 where: short stacking energy: -2.768 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: 759.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 661.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 661.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.799620 (E_RNA) where: Base-Base interactions energy: -2.768 where: short stacking energy: -2.768 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: 759.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 69.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -368.666170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.666170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.700420 (E_RNA) where: Base-Base interactions energy: -272.457 where: short stacking energy: -104.161 Base-Backbone interact. energy: -0.490 local terms energy: -107.682090 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.929 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.064618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.064618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.456717 (E_RNA) where: Base-Base interactions energy: -244.275 where: short stacking energy: -80.512 Base-Backbone interact. energy: -0.087 local terms energy: -108.968448 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -332.482721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.482721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.440812 (E_RNA) where: Base-Base interactions energy: -237.950 where: short stacking energy: -81.756 Base-Backbone interact. energy: -0.245 local terms energy: -106.586618 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 10.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -374.697011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.697011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.222466 (E_RNA) where: Base-Base interactions energy: -274.726 where: short stacking energy: -94.260 Base-Backbone interact. energy: -0.521 local terms energy: -109.975624 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 10.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -315.440907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.440907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.315472 (E_RNA) where: Base-Base interactions energy: -220.282 where: short stacking energy: -61.347 Base-Backbone interact. energy: -0.293 local terms energy: -104.881755 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -290.765951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.765951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.782946 (E_RNA) where: Base-Base interactions energy: -219.181 where: short stacking energy: -67.828 Base-Backbone interact. energy: -0.340 local terms energy: -87.969010 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -7.403 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 16.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -343.548350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.548350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.180502 (E_RNA) where: Base-Base interactions energy: -240.793 where: short stacking energy: -79.796 Base-Backbone interact. energy: -0.105 local terms energy: -116.716069 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 12.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -376.645406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.645406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.323448 (E_RNA) where: Base-Base interactions energy: -277.221 where: short stacking energy: -103.966 Base-Backbone interact. energy: -0.683 local terms energy: -106.419235 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 7.678 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -380.380763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.380763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.621315 (E_RNA) where: Base-Base interactions energy: -286.787 where: short stacking energy: -107.255 Base-Backbone interact. energy: -0.146 local terms energy: -107.687955 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 14.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -269.317159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.317159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.056882 (E_RNA) where: Base-Base interactions energy: -206.813 where: short stacking energy: -57.547 Base-Backbone interact. energy: -0.148 local terms energy: -77.095764 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 14.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -432.062270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.062270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.033688 (E_RNA) where: Base-Base interactions energy: -323.096 where: short stacking energy: -110.860 Base-Backbone interact. energy: -0.478 local terms energy: -117.459653 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 8.971 (S_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: -416.922017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.922017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.919973 (E_RNA) where: Base-Base interactions energy: -316.550 where: short stacking energy: -104.918 Base-Backbone interact. energy: -0.436 local terms energy: -104.371238 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -416.831994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.831994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.664120 (E_RNA) where: Base-Base interactions energy: -315.624 where: short stacking energy: -105.525 Base-Backbone interact. energy: -0.969 local terms energy: -114.099264 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 12.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -347.872056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.872056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.454856 (E_RNA) where: Base-Base interactions energy: -252.985 where: short stacking energy: -95.846 Base-Backbone interact. energy: -0.710 local terms energy: -106.760318 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 12.583 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -396.709318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.709318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.696770 (E_RNA) where: Base-Base interactions energy: -290.498 where: short stacking energy: -98.398 Base-Backbone interact. energy: -0.370 local terms energy: -112.284508 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -408.450970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.450970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.779039 (E_RNA) where: Base-Base interactions energy: -291.677 where: short stacking energy: -107.477 Base-Backbone interact. energy: -0.134 local terms energy: -128.766366 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 11.328 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -317.082595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.082595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.058630 (E_RNA) where: Base-Base interactions energy: -235.003 where: short stacking energy: -83.811 Base-Backbone interact. energy: -1.092 local terms energy: -104.963703 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 23.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -406.011799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.011799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.138658 (E_RNA) where: Base-Base interactions energy: -311.511 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.295 local terms energy: -105.332614 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 11.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -372.364924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.364924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.732086 (E_RNA) where: Base-Base interactions energy: -273.681 where: short stacking energy: -102.894 Base-Backbone interact. energy: 0.067 local terms energy: -112.118423 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 13.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -320.503928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.503928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.465889 (E_RNA) where: Base-Base interactions energy: -248.660 where: short stacking energy: -97.303 Base-Backbone interact. energy: -0.296 local terms energy: -93.621229 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 21.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -446.620023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.620023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.735906 (E_RNA) where: Base-Base interactions energy: -340.177 where: short stacking energy: -107.114 Base-Backbone interact. energy: -0.142 local terms energy: -111.834477 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -463.914190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.914190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.274307 (E_RNA) where: Base-Base interactions energy: -346.704 where: short stacking energy: -128.676 Base-Backbone interact. energy: -0.812 local terms energy: -123.758595 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -409.400891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.400891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.404537 (E_RNA) where: Base-Base interactions energy: -297.270 where: short stacking energy: -113.436 Base-Backbone interact. energy: -1.741 local terms energy: -122.826122 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 12.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -387.794750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.794750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.294115 (E_RNA) where: Base-Base interactions energy: -296.417 where: short stacking energy: -96.583 Base-Backbone interact. energy: 2.318 local terms energy: -104.452784 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -419.712172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.712172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.112108 (E_RNA) where: Base-Base interactions energy: -308.033 where: short stacking energy: -100.295 Base-Backbone interact. energy: -0.122 local terms energy: -117.957471 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -28.725 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -425.614728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.614728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.977055 (E_RNA) where: Base-Base interactions energy: -318.275 where: short stacking energy: -123.919 Base-Backbone interact. energy: -0.359 local terms energy: -121.343330 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 14.362 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -437.258441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.258441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.426675 (E_RNA) where: Base-Base interactions energy: -333.257 where: short stacking energy: -131.804 Base-Backbone interact. energy: -0.523 local terms energy: -114.647161 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 11.168 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -305.134839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.134839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.265327 (E_RNA) where: Base-Base interactions energy: -214.234 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.180 local terms energy: -108.901797 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 16.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -371.481807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.481807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.987572 (E_RNA) where: Base-Base interactions energy: -259.727 where: short stacking energy: -101.159 Base-Backbone interact. energy: -0.840 local terms energy: -125.351053 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 13.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -378.246120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.246120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.570408 (E_RNA) where: Base-Base interactions energy: -277.758 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.708 local terms energy: -108.252023 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -447.453740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.453740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.178693 (E_RNA) where: Base-Base interactions energy: -335.186 where: short stacking energy: -103.485 Base-Backbone interact. energy: -1.030 local terms energy: -117.558183 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -444.057626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.057626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.544680 (E_RNA) where: Base-Base interactions energy: -330.215 where: short stacking energy: -117.258 Base-Backbone interact. energy: -0.491 local terms energy: -123.944504 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -446.755408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.755408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.558458 (E_RNA) where: Base-Base interactions energy: -335.167 where: short stacking energy: -128.503 Base-Backbone interact. energy: 1.060 local terms energy: -123.450880 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 10.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -446.584132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.584132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.714555 (E_RNA) where: Base-Base interactions energy: -334.032 where: short stacking energy: -109.471 Base-Backbone interact. energy: -0.887 local terms energy: -115.923390 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -400.854559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.854559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.386412 (E_RNA) where: Base-Base interactions energy: -295.185 where: short stacking energy: -109.255 Base-Backbone interact. energy: -0.182 local terms energy: -116.383923 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 9.532 (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: 5 Temperature: 1.150000 Total energy: -442.566137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.566137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.536338 (E_RNA) where: Base-Base interactions energy: -336.798 where: short stacking energy: -127.505 Base-Backbone interact. energy: -0.574 local terms energy: -114.431451 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -431.000981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.000981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.972737 (E_RNA) where: Base-Base interactions energy: -332.696 where: short stacking energy: -130.661 Base-Backbone interact. energy: -1.011 local terms energy: -107.265748 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -432.306571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.306571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.601632 (E_RNA) where: Base-Base interactions energy: -334.259 where: short stacking energy: -125.722 Base-Backbone interact. energy: -1.255 local terms energy: -105.786136 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -291.187877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.187877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.467031 (E_RNA) where: Base-Base interactions energy: -230.972 where: short stacking energy: -68.583 Base-Backbone interact. energy: 0.651 local terms energy: -77.387285 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -10.625 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -13.461 Dist. restrs. and SS energy: 13.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -387.892222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.892222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.068474 (E_RNA) where: Base-Base interactions energy: -287.122 where: short stacking energy: -102.592 Base-Backbone interact. energy: 4.290 local terms energy: -115.236060 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -451.860778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.860778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.667668 (E_RNA) where: Base-Base interactions energy: -328.720 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.326 local terms energy: -127.072555 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 3.807 (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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -457.705508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.705508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.299565 (E_RNA) where: Base-Base interactions energy: -334.083 where: short stacking energy: -101.308 Base-Backbone interact. energy: -0.636 local terms energy: -128.581011 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 5.594 (S_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: 6 Temperature: 1.000000 Total energy: -458.678398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.678398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.022160 (E_RNA) where: Base-Base interactions energy: -348.104 where: short stacking energy: -117.942 Base-Backbone interact. energy: -1.243 local terms energy: -117.674798 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -417.901963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.901963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.204484 (E_RNA) where: Base-Base interactions energy: -312.474 where: short stacking energy: -121.189 Base-Backbone interact. energy: -1.087 local terms energy: -113.643296 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 9.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -440.493862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.493862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.158243 (E_RNA) where: Base-Base interactions energy: -330.799 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.043 local terms energy: -120.316284 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 10.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -432.738889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.738889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.878708 (E_RNA) where: Base-Base interactions energy: -312.544 where: short stacking energy: -122.803 Base-Backbone interact. energy: 0.080 local terms energy: -132.413947 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 12.140 (S_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: 6 Temperature: 1.200000 Total energy: -504.381959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.381959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.148552 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -149.909 Base-Backbone interact. energy: 0.117 local terms energy: -107.037919 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -449.175777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.175777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.546828 (E_RNA) where: Base-Base interactions energy: -347.495 where: short stacking energy: -127.130 Base-Backbone interact. energy: 1.332 local terms energy: -114.383273 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 11.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -409.043708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.043708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.014635 (E_RNA) where: Base-Base interactions energy: -308.133 where: short stacking energy: -104.425 Base-Backbone interact. energy: 2.625 local terms energy: -106.506748 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -294.534243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.534243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.582859 (E_RNA) where: Base-Base interactions energy: -220.555 where: short stacking energy: -90.451 Base-Backbone interact. energy: -0.911 local terms energy: -91.117123 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 18.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -443.919124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.919124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.885245 (E_RNA) where: Base-Base interactions energy: -319.522 where: short stacking energy: -113.659 Base-Backbone interact. energy: -1.710 local terms energy: -129.675528 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -476.701239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.119108 (E_RNA) where: Base-Base interactions energy: -356.152 where: short stacking energy: -127.196 Base-Backbone interact. energy: -1.862 local terms energy: -127.986557 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -452.233510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.233510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.571761 (E_RNA) where: Base-Base interactions energy: -340.708 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.706 local terms energy: -122.376208 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 11.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -449.202331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.202331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.714881 (E_RNA) where: Base-Base interactions energy: -343.169 where: short stacking energy: -119.813 Base-Backbone interact. energy: -0.420 local terms energy: -115.125318 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -440.853152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.853152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.027340 (E_RNA) where: Base-Base interactions energy: -335.536 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.144 local terms energy: -108.231718 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -522.810390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.810390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.943694 (E_RNA) where: Base-Base interactions energy: -390.861 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.402 local terms energy: -134.681369 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -411.375031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.375031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.302889 (E_RNA) where: Base-Base interactions energy: -304.132 where: short stacking energy: -116.611 Base-Backbone interact. energy: -0.521 local terms energy: -123.649111 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 16.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -462.785156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.785156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.749410 (E_RNA) where: Base-Base interactions energy: -352.783 where: short stacking energy: -127.084 Base-Backbone interact. energy: -1.475 local terms energy: -114.491250 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -456.414363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.414363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.373745 (E_RNA) where: Base-Base interactions energy: -337.706 where: short stacking energy: -116.935 Base-Backbone interact. energy: 0.004 local terms energy: -127.671131 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -364.773326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.773326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.883527 (E_RNA) where: Base-Base interactions energy: -280.044 where: short stacking energy: -107.316 Base-Backbone interact. energy: -1.010 local terms energy: -102.098448 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 18.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -502.377933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.377933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.814761 (E_RNA) where: Base-Base interactions energy: -381.164 where: short stacking energy: -149.376 Base-Backbone interact. energy: -0.563 local terms energy: -127.766882 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -442.565885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.565885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.211627 (E_RNA) where: Base-Base interactions energy: -330.422 where: short stacking energy: -117.395 Base-Backbone interact. energy: -0.477 local terms energy: -122.312675 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -472.091449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.091449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.471233 (E_RNA) where: Base-Base interactions energy: -341.733 where: short stacking energy: -113.065 Base-Backbone interact. energy: -0.288 local terms energy: -135.450697 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -454.077422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.077422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.341534 (E_RNA) where: Base-Base interactions energy: -337.891 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.328 local terms energy: -119.122667 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -529.940999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.940999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.730779 (E_RNA) where: Base-Base interactions energy: -384.346 where: short stacking energy: -141.412 Base-Backbone interact. energy: -0.089 local terms energy: -147.295505 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -446.984674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.984674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.021514 (E_RNA) where: Base-Base interactions energy: -330.708 where: short stacking energy: -105.036 Base-Backbone interact. energy: -0.035 local terms energy: -119.278441 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -28.395 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: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -508.458567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.458567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.849619 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -151.568 Base-Backbone interact. energy: -0.257 local terms energy: -104.549174 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -37.852 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: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -429.355363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.355363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.206784 (E_RNA) where: Base-Base interactions energy: -350.077 where: short stacking energy: -124.726 Base-Backbone interact. energy: -0.784 local terms energy: -88.345584 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 9.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -430.109005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.109005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.890008 (E_RNA) where: Base-Base interactions energy: -339.448 where: short stacking energy: -130.973 Base-Backbone interact. energy: 1.193 local terms energy: -106.632559 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 9.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.997 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -370.527114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.527114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.306425 (E_RNA) where: Base-Base interactions energy: -266.298 where: short stacking energy: -94.922 Base-Backbone interact. energy: 0.610 local terms energy: -121.618569 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 16.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -496.446207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.446207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.224398 (E_RNA) where: Base-Base interactions energy: -375.498 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.317 local terms energy: -126.409037 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -475.155314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.155314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.215667 (E_RNA) where: Base-Base interactions energy: -346.417 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.038 local terms energy: -136.761293 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 8.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -457.077878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.077878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.521008 (E_RNA) where: Base-Base interactions energy: -334.890 where: short stacking energy: -115.208 Base-Backbone interact. energy: 0.006 local terms energy: -127.637000 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 5.443 (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: 9 Temperature: 1.050000 Total energy: -542.775215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.775215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.563051 (E_RNA) where: Base-Base interactions energy: -402.844 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.806 local terms energy: -141.912570 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -41.294 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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -455.547141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.547141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.022622 (E_RNA) where: Base-Base interactions energy: -330.032 where: short stacking energy: -125.209 Base-Backbone interact. energy: -0.814 local terms energy: -136.177492 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 11.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -525.811788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.811788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.319128 (E_RNA) where: Base-Base interactions energy: -386.277 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.124 local terms energy: -139.918028 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -39.232 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: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -442.986789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.986789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.515279 (E_RNA) where: Base-Base interactions energy: -336.193 where: short stacking energy: -117.734 Base-Backbone interact. energy: -1.210 local terms energy: -113.112314 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -467.170279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.170279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.593921 (E_RNA) where: Base-Base interactions energy: -353.300 where: short stacking energy: -127.343 Base-Backbone interact. energy: -0.565 local terms energy: -119.728291 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 6.424 (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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -436.678713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.678713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.845091 (E_RNA) where: Base-Base interactions energy: -342.702 where: short stacking energy: -120.059 Base-Backbone interact. energy: 0.181 local terms energy: -103.324239 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -373.578818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.578818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.898075 (E_RNA) where: Base-Base interactions energy: -280.102 where: short stacking energy: -108.016 Base-Backbone interact. energy: -1.109 local terms energy: -110.392113 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 17.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -487.408102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.408102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.560691 (E_RNA) where: Base-Base interactions energy: -348.314 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.066 local terms energy: -143.179820 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -494.002990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.002990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.028354 (E_RNA) where: Base-Base interactions energy: -369.968 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.117 local terms energy: -129.942956 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 6.025 (S_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: 10 Temperature: 1.000000 Total energy: -547.991795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.991795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.254822 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -141.613 Base-Backbone interact. energy: 0.363 local terms energy: -141.950314 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -37.538 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -447.079752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.079752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.348391 (E_RNA) where: Base-Base interactions energy: -321.785 where: short stacking energy: -112.427 Base-Backbone interact. energy: -0.458 local terms energy: -134.104634 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 9.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -531.258867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.258867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.093838 (E_RNA) where: Base-Base interactions energy: -400.306 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.035 local terms energy: -131.753325 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -438.655526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.655526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.371793 (E_RNA) where: Base-Base interactions energy: -333.294 where: short stacking energy: -122.700 Base-Backbone interact. energy: -0.954 local terms energy: -114.123708 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 9.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -488.124395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.124395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.127993 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -133.391 Base-Backbone interact. energy: -0.694 local terms energy: -125.684262 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 6.004 (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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -448.869272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.869272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.549467 (E_RNA) where: Base-Base interactions energy: -336.749 where: short stacking energy: -125.755 Base-Backbone interact. energy: -0.899 local terms energy: -118.901572 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 7.680 (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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -421.928370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.928370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.318760 (E_RNA) where: Base-Base interactions energy: -322.222 where: short stacking energy: -117.404 Base-Backbone interact. energy: -0.551 local terms energy: -108.545865 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -366.633986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.633986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.486661 (E_RNA) where: Base-Base interactions energy: -268.079 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.628 local terms energy: -114.189267 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 15.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -504.800501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.800501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.671661 (E_RNA) where: Base-Base interactions energy: -367.101 where: short stacking energy: -128.956 Base-Backbone interact. energy: -0.028 local terms energy: -141.542180 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 3.871 (S_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: 11 Temperature: 0.950000 Total energy: -552.125396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.125396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.816275 (E_RNA) where: Base-Base interactions energy: -406.686 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.137 local terms energy: -146.992946 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -39.631 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -505.382610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.382610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.477358 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.390 local terms energy: -135.566835 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -549.392511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.392511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043195 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.177 local terms energy: -141.359823 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -39.637 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -438.390773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.390773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.909278 (E_RNA) where: Base-Base interactions energy: -330.105 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.711 local terms energy: -116.093346 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -493.974183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.974183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.431543 (E_RNA) where: Base-Base interactions energy: -367.729 where: short stacking energy: -132.951 Base-Backbone interact. energy: -0.368 local terms energy: -134.335265 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -448.047980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.047980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.583974 (E_RNA) where: Base-Base interactions energy: -332.998 where: short stacking energy: -127.189 Base-Backbone interact. energy: -0.462 local terms energy: -120.123772 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 5.536 (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: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -442.706568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.706568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.146686 (E_RNA) where: Base-Base interactions energy: -332.836 where: short stacking energy: -109.910 Base-Backbone interact. energy: -0.005 local terms energy: -116.307368 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -445.311348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.311348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.422845 (E_RNA) where: Base-Base interactions energy: -332.043 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.604 local terms energy: -118.776064 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 6.111 (S_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: 11 Temperature: 1.350000 Total energy: -354.920307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.920307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.899901 (E_RNA) where: Base-Base interactions energy: -270.703 where: short stacking energy: -97.953 Base-Backbone interact. energy: 1.095 local terms energy: -98.701536 where: bonds (distance) C4'-P energy: -8.783 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 11.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -560.851235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.851235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.555860 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.714 local terms energy: -148.607706 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 3.705 (S_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: 12 Temperature: 0.950000 Total energy: -503.523875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.523875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.826987 (E_RNA) where: Base-Base interactions energy: -366.476 where: short stacking energy: -125.680 Base-Backbone interact. energy: -0.035 local terms energy: -141.315824 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 4.303 (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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -553.111964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.111964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.681205 (E_RNA) where: Base-Base interactions energy: -410.803 where: short stacking energy: -150.618 Base-Backbone interact. energy: -0.522 local terms energy: -142.356826 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -38.897 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: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -511.879627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.879627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.788844 (E_RNA) where: Base-Base interactions energy: -376.119 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.708 local terms energy: -139.961333 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -512.886495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.886495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.103660 (E_RNA) where: Base-Base interactions energy: -375.728 where: short stacking energy: -142.553 Base-Backbone interact. energy: -1.728 local terms energy: -142.647785 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 7.217 (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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -466.270548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.270548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.949265 (E_RNA) where: Base-Base interactions energy: -333.567 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.194 local terms energy: -135.188229 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -474.729289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.729289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.215783 (E_RNA) where: Base-Base interactions energy: -358.242 where: short stacking energy: -124.385 Base-Backbone interact. energy: -0.139 local terms energy: -118.834738 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -450.908620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.908620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.840636 (E_RNA) where: Base-Base interactions energy: -334.760 where: short stacking energy: -122.924 Base-Backbone interact. energy: -0.699 local terms energy: -123.381912 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 7.932 (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: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -436.277691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.277691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.002608 (E_RNA) where: Base-Base interactions energy: -330.175 where: short stacking energy: -125.256 Base-Backbone interact. energy: -0.395 local terms energy: -112.936428 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -387.552637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.552637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.785507 (E_RNA) where: Base-Base interactions energy: -291.881 where: short stacking energy: -100.389 Base-Backbone interact. energy: -1.113 local terms energy: -108.791446 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 14.233 (S_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: 13 Temperature: 0.900000 Total energy: -559.802784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.802784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.978638 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.088 local terms energy: -145.340258 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -552.416301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.416301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.667865 (E_RNA) where: Base-Base interactions energy: -409.580 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.107 local terms energy: -142.981154 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -39.533 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: 13 Temperature: 1.000000 Total energy: -493.161853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.161853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.663624 (E_RNA) where: Base-Base interactions energy: -371.238 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.506 local terms energy: -124.919781 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -530.087762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.087762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.249845 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.461 local terms energy: -140.709959 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -495.276123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.276123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.790164 (E_RNA) where: Base-Base interactions energy: -386.437 where: short stacking energy: -145.012 Base-Backbone interact. energy: 2.441 local terms energy: -116.973044 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -513.310383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.310383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.906205 (E_RNA) where: Base-Base interactions energy: -381.578 where: short stacking energy: -144.209 Base-Backbone interact. energy: -1.014 local terms energy: -136.314810 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -438.713909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.713909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.871926 (E_RNA) where: Base-Base interactions energy: -331.254 where: short stacking energy: -120.789 Base-Backbone interact. energy: -0.122 local terms energy: -115.226184 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -435.242169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.242169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.625105 (E_RNA) where: Base-Base interactions energy: -336.524 where: short stacking energy: -119.203 Base-Backbone interact. energy: 1.653 local terms energy: -108.153558 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -428.789973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.789973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.095471 (E_RNA) where: Base-Base interactions energy: -314.930 where: short stacking energy: -118.276 Base-Backbone interact. energy: -0.117 local terms energy: -126.048092 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 12.305 (S_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: 13 Temperature: 1.350000 Total energy: -385.629977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.629977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.152491 (E_RNA) where: Base-Base interactions energy: -297.968 where: short stacking energy: -108.666 Base-Backbone interact. energy: -0.641 local terms energy: -100.543791 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 13.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -565.783013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.783013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177031 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.275 local terms energy: -155.850186 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 3.394 (S_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: 14 Temperature: 0.950000 Total energy: -558.622882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.018424 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.200 local terms energy: -143.930172 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -538.805035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.805035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.001313 (E_RNA) where: Base-Base interactions energy: -398.350 where: short stacking energy: -152.343 Base-Backbone interact. energy: 0.187 local terms energy: -149.792564 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -499.955483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.955483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.520457 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -126.892 Base-Backbone interact. energy: 0.470 local terms energy: -126.591072 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -526.878153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.878153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.859644 (E_RNA) where: Base-Base interactions energy: -398.072 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.226 local terms energy: -131.562283 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -489.123848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.954422 (E_RNA) where: Base-Base interactions energy: -377.908 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.518 local terms energy: -119.911218 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -443.068774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.068774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.018156 (E_RNA) where: Base-Base interactions energy: -344.575 where: short stacking energy: -130.316 Base-Backbone interact. energy: 3.780 local terms energy: -113.223264 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 10.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -423.744940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.744940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.974641 (E_RNA) where: Base-Base interactions energy: -308.546 where: short stacking energy: -117.799 Base-Backbone interact. energy: -0.652 local terms energy: -128.757302 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 10.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.981 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -411.750997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.750997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.491694 (E_RNA) where: Base-Base interactions energy: -317.437 where: short stacking energy: -123.492 Base-Backbone interact. energy: 0.769 local terms energy: -110.823709 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 15.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -426.417029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.417029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.427301 (E_RNA) where: Base-Base interactions energy: -301.284 where: short stacking energy: -116.489 Base-Backbone interact. energy: -0.891 local terms energy: -138.252820 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 14.010 (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: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -552.074259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.074259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.341588 (E_RNA) where: Base-Base interactions energy: -411.960 where: short stacking energy: -153.262 Base-Backbone interact. energy: 1.222 local terms energy: -142.603339 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -559.153080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.153080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076651 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.156 local terms energy: -141.689913 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -532.640870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.640870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.990736 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.135 local terms energy: -140.140659 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -522.278896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.278896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.131032 (E_RNA) where: Base-Base interactions energy: -387.371 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.894 local terms energy: -137.866433 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -513.962036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.962036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.892534 (E_RNA) where: Base-Base interactions energy: -390.084 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.185 local terms energy: -128.623911 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -490.619944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.619944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.616365 (E_RNA) where: Base-Base interactions energy: -385.737 where: short stacking energy: -150.138 Base-Backbone interact. energy: -0.456 local terms energy: -111.668716 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -443.449954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.449954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.685740 (E_RNA) where: Base-Base interactions energy: -323.402 where: short stacking energy: -121.867 Base-Backbone interact. energy: -0.052 local terms energy: -124.231444 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -447.052421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.052421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.515979 (E_RNA) where: Base-Base interactions energy: -332.521 where: short stacking energy: -119.546 Base-Backbone interact. energy: -1.094 local terms energy: -118.900772 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -34.630 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: 15 Temperature: 1.300000 Total energy: -460.944893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.944893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.752348 (E_RNA) where: Base-Base interactions energy: -353.419 where: short stacking energy: -126.162 Base-Backbone interact. energy: 1.757 local terms energy: -113.597038 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -459.110670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.110670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.387764 (E_RNA) where: Base-Base interactions energy: -347.424 where: short stacking energy: -125.658 Base-Backbone interact. energy: -0.585 local terms energy: -116.379114 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -35.002 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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -564.798589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.798589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.826838 (E_RNA) where: Base-Base interactions energy: -411.118 where: short stacking energy: -151.667 Base-Backbone interact. energy: -0.477 local terms energy: -156.231577 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -552.005239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.005239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074633 (E_RNA) where: Base-Base interactions energy: -407.898 where: short stacking energy: -150.374 Base-Backbone interact. energy: -0.090 local terms energy: -148.087412 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 4.069 (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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -544.117602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.117602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.410487 (E_RNA) where: Base-Base interactions energy: -408.390 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.021 local terms energy: -137.999600 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -534.245694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.245694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.029801 (E_RNA) where: Base-Base interactions energy: -398.402 where: short stacking energy: -149.757 Base-Backbone interact. energy: -0.486 local terms energy: -142.163731 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -491.441096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.441096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.443766 (E_RNA) where: Base-Base interactions energy: -379.208 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.321 local terms energy: -114.989726 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -503.154283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.154283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.684939 (E_RNA) where: Base-Base interactions energy: -369.253 where: short stacking energy: -142.729 Base-Backbone interact. energy: 0.440 local terms energy: -140.872277 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -475.712791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.712791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.652714 (E_RNA) where: Base-Base interactions energy: -354.618 where: short stacking energy: -132.024 Base-Backbone interact. energy: -2.467 local terms energy: -128.566927 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 9.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -433.156598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.156598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.200069 (E_RNA) where: Base-Base interactions energy: -326.946 where: short stacking energy: -120.955 Base-Backbone interact. energy: 3.192 local terms energy: -117.445911 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 8.043 (S_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: 16 Temperature: 1.300000 Total energy: -472.965006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.965006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.296530 (E_RNA) where: Base-Base interactions energy: -356.484 where: short stacking energy: -132.640 Base-Backbone interact. energy: -0.770 local terms energy: -124.042612 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 8.332 (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: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -535.662204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.662204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.828165 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.195 local terms energy: -126.810136 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -566.976274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.976274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.389358 (E_RNA) where: Base-Base interactions energy: -416.821 where: short stacking energy: -153.793 Base-Backbone interact. energy: -0.604 local terms energy: -151.964097 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -41.709 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -555.028442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.028442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.211602 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -149.617 Base-Backbone interact. energy: 0.374 local terms energy: -149.491145 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -547.080972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.080972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365550 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -145.495 Base-Backbone interact. energy: -1.137 local terms energy: -140.144707 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -505.501616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.501616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.199496 (E_RNA) where: Base-Base interactions energy: -383.682 where: short stacking energy: -136.677 Base-Backbone interact. energy: -0.221 local terms energy: -127.296594 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -526.338247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.338247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.079577 (E_RNA) where: Base-Base interactions energy: -391.282 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.205 local terms energy: -142.592293 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -465.088741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.088741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.950961 (E_RNA) where: Base-Base interactions energy: -353.819 where: short stacking energy: -126.568 Base-Backbone interact. energy: -1.069 local terms energy: -118.063527 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -483.939083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.939083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.115767 (E_RNA) where: Base-Base interactions energy: -368.263 where: short stacking energy: -133.234 Base-Backbone interact. energy: -0.118 local terms energy: -117.735309 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -486.947187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.947187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.651240 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -135.378 Base-Backbone interact. energy: -1.491 local terms energy: -124.702246 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 6.704 (S_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: -434.775275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.775275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.034813 (E_RNA) where: Base-Base interactions energy: -321.702 where: short stacking energy: -115.454 Base-Backbone interact. energy: -0.877 local terms energy: -117.456496 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -537.711210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.711210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.133645 (E_RNA) where: Base-Base interactions energy: -414.811 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.273 local terms energy: -125.049797 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -566.059481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.059481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.440414 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.044 local terms energy: -148.173097 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -581.393652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.073362 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -160.184 Base-Backbone interact. energy: 0.362 local terms energy: -146.093654 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -38.270 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: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -545.882374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.882374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.887045 (E_RNA) where: Base-Base interactions energy: -407.115 where: short stacking energy: -141.234 Base-Backbone interact. energy: -0.495 local terms energy: -140.277075 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -498.679080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.679080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.653438 (E_RNA) where: Base-Base interactions energy: -385.006 where: short stacking energy: -149.021 Base-Backbone interact. energy: -0.160 local terms energy: -128.064689 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -537.559280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.559280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682730 (E_RNA) where: Base-Base interactions energy: -405.936 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.178 local terms energy: -137.568660 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 6.123 (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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -479.658835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.658835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.992865 (E_RNA) where: Base-Base interactions energy: -355.616 where: short stacking energy: -133.485 Base-Backbone interact. energy: -1.415 local terms energy: -126.962161 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -497.910382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.910382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.568083 (E_RNA) where: Base-Base interactions energy: -363.541 where: short stacking energy: -145.872 Base-Backbone interact. energy: -1.261 local terms energy: -138.766393 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 5.658 (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: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -478.738794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.738794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.693986 (E_RNA) where: Base-Base interactions energy: -359.983 where: short stacking energy: -126.158 Base-Backbone interact. energy: -0.124 local terms energy: -121.586941 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -560.057249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.057249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.248071 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -155.994 Base-Backbone interact. energy: -1.164 local terms energy: -134.660891 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -408.359033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.359033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.139784 (E_RNA) where: Base-Base interactions energy: -296.947 where: short stacking energy: -117.062 Base-Backbone interact. energy: 0.904 local terms energy: -125.423454 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 11.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -567.830461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.830461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.278247 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -154.050 Base-Backbone interact. energy: 0.214 local terms energy: -152.355915 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -588.435091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.435091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.669660 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -165.099 Base-Backbone interact. energy: 0.535 local terms energy: -145.775861 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -39.422 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: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -542.712744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.712744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.531074 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -142.560 Base-Backbone interact. energy: -0.080 local terms energy: -133.612103 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -527.866541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.866541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.643543 (E_RNA) where: Base-Base interactions energy: -401.034 where: short stacking energy: -160.133 Base-Backbone interact. energy: -1.363 local terms energy: -134.246729 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -512.530180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.530180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.931290 (E_RNA) where: Base-Base interactions energy: -388.722 where: short stacking energy: -139.829 Base-Backbone interact. energy: 1.245 local terms energy: -128.453855 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 3.401 (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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -547.144616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.144616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.254610 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -157.962 Base-Backbone interact. energy: 0.320 local terms energy: -132.993754 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -477.434851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.434851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.320472 (E_RNA) where: Base-Base interactions energy: -350.892 where: short stacking energy: -129.656 Base-Backbone interact. energy: -0.305 local terms energy: -133.123632 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -556.217443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.217443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.405036 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.829 local terms energy: -133.007622 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -478.275763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.275763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.894543 (E_RNA) where: Base-Base interactions energy: -377.670 where: short stacking energy: -137.816 Base-Backbone interact. energy: -0.554 local terms energy: -106.670490 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -428.102420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.102420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.181962 (E_RNA) where: Base-Base interactions energy: -329.782 where: short stacking energy: -118.710 Base-Backbone interact. energy: 6.141 local terms energy: -108.540626 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -598.212965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.212965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.548740 (E_RNA) where: Base-Base interactions energy: -447.882 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.343 local terms energy: -150.323836 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -42.144 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: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -572.101131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.101131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420376 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -159.788 Base-Backbone interact. energy: 0.157 local terms energy: -139.712779 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -541.020137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.020137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.617174 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.359 local terms energy: -143.153155 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 6.597 (S_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: 20 Temperature: 1.050000 Total energy: -528.238156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.238156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.425718 (E_RNA) where: Base-Base interactions energy: -394.003 where: short stacking energy: -147.706 Base-Backbone interact. energy: -0.091 local terms energy: -136.331417 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -555.831221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.831221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.643649 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -157.490 Base-Backbone interact. energy: 0.514 local terms energy: -138.944692 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -510.864860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.864860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.702720 (E_RNA) where: Base-Base interactions energy: -378.729 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.170 local terms energy: -133.803765 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -594.362015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.597389 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.928 local terms energy: -154.208361 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -41.863 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: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -469.938103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.938103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.399992 (E_RNA) where: Base-Base interactions energy: -350.492 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.188 local terms energy: -125.720852 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -469.723986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.723986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.596419 (E_RNA) where: Base-Base interactions energy: -350.322 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.190 local terms energy: -128.084753 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -438.983143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.983143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.789076 (E_RNA) where: Base-Base interactions energy: -335.314 where: short stacking energy: -125.242 Base-Backbone interact. energy: -0.779 local terms energy: -104.696733 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -601.667189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067168 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -169.173 Base-Backbone interact. energy: 0.048 local terms energy: -157.408298 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -574.590161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.590161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.121266 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -162.004 Base-Backbone interact. energy: 0.558 local terms energy: -143.496711 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -41.470 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: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -531.367670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.367670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.236268 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -147.717 Base-Backbone interact. energy: -0.547 local terms energy: -138.304058 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 4.869 (S_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: 21 Temperature: 1.050000 Total energy: -566.994164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.994164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636394 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.033 local terms energy: -141.054849 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -529.608172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.608172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.304797 (E_RNA) where: Base-Base interactions energy: -400.188 where: short stacking energy: -145.884 Base-Backbone interact. energy: -0.469 local terms energy: -130.647237 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -575.761689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.761689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.211130 (E_RNA) where: Base-Base interactions energy: -425.787 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.278 local terms energy: -150.146126 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -489.739229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.050268 (E_RNA) where: Base-Base interactions energy: -385.378 where: short stacking energy: -142.539 Base-Backbone interact. energy: -0.420 local terms energy: -112.631015 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -485.129634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.129634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.075261 (E_RNA) where: Base-Base interactions energy: -370.248 where: short stacking energy: -132.923 Base-Backbone interact. energy: -0.678 local terms energy: -120.149794 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -446.153798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.153798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.746045 (E_RNA) where: Base-Base interactions energy: -333.304 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.841 local terms energy: -117.600790 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -30.072 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: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -460.801306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.801306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.282561 (E_RNA) where: Base-Base interactions energy: -363.179 where: short stacking energy: -132.690 Base-Backbone interact. energy: 1.462 local terms energy: -107.565147 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -598.380175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.380175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.773977 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -163.512 Base-Backbone interact. energy: 0.174 local terms energy: -155.441403 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -42.950 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: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -564.004189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267043 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -156.993 Base-Backbone interact. energy: 2.214 local terms energy: -143.621396 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -576.776079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.776079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825420 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -159.398 Base-Backbone interact. energy: 0.378 local terms energy: -143.859930 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -40.826 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: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -536.923755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.923755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.948875 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.431 local terms energy: -144.685551 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 8.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -588.069375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.657334 (E_RNA) where: Base-Base interactions energy: -441.799 where: short stacking energy: -159.099 Base-Backbone interact. energy: 0.167 local terms energy: -147.053114 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -521.954574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.954574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.608181 (E_RNA) where: Base-Base interactions energy: -402.874 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.356 local terms energy: -124.377501 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 5.654 (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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -483.163839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.163839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.208150 (E_RNA) where: Base-Base interactions energy: -370.071 where: short stacking energy: -140.788 Base-Backbone interact. energy: -0.415 local terms energy: -121.796257 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -474.198212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.198212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.655913 (E_RNA) where: Base-Base interactions energy: -361.285 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.346 local terms energy: -120.485404 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -466.900528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.900528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.269096 (E_RNA) where: Base-Base interactions energy: -346.894 where: short stacking energy: -120.037 Base-Backbone interact. energy: -0.524 local terms energy: -127.850541 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -469.685771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.685771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.026061 (E_RNA) where: Base-Base interactions energy: -358.038 where: short stacking energy: -135.446 Base-Backbone interact. energy: 0.892 local terms energy: -117.879806 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -591.020373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.020373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.252657 (E_RNA) where: Base-Base interactions energy: -428.696 where: short stacking energy: -162.731 Base-Backbone interact. energy: 1.272 local terms energy: -163.828492 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -41.395 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: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -585.155801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.155801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.009751 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.012 local terms energy: -154.921455 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -41.378 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: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -563.489067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.489067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.660932 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -156.073 Base-Backbone interact. energy: 0.485 local terms energy: -143.848513 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -584.403108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.403108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.612958 (E_RNA) where: Base-Base interactions energy: -437.066 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.230 local terms energy: -147.316451 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -44.113 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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -527.942205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.942205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.899861 (E_RNA) where: Base-Base interactions energy: -395.176 where: short stacking energy: -153.853 Base-Backbone interact. energy: -1.488 local terms energy: -137.236550 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -497.160758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.160758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.359022 (E_RNA) where: Base-Base interactions energy: -378.099 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.520 local terms energy: -130.740198 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 12.198 (S_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: 23 Temperature: 1.200000 Total energy: -527.683788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.683788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.678906 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -149.639 Base-Backbone interact. energy: 0.619 local terms energy: -127.727019 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -484.432533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.432533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.825880 (E_RNA) where: Base-Base interactions energy: -366.730 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.274 local terms energy: -120.822114 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -450.086087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.086087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.881439 (E_RNA) where: Base-Base interactions energy: -329.397 where: short stacking energy: -127.491 Base-Backbone interact. energy: 0.071 local terms energy: -132.555362 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 11.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -457.988945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.988945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.258893 (E_RNA) where: Base-Base interactions energy: -347.500 where: short stacking energy: -133.506 Base-Backbone interact. energy: 0.897 local terms energy: -124.655372 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 13.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -595.294633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.294633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.649157 (E_RNA) where: Base-Base interactions energy: -444.518 where: short stacking energy: -163.248 Base-Backbone interact. energy: 0.617 local terms energy: -151.747306 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -41.593 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -589.278490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.278490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.891244 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.135 local terms energy: -151.388948 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -588.923187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.247461 (E_RNA) where: Base-Base interactions energy: -442.357 where: short stacking energy: -165.636 Base-Backbone interact. energy: 0.332 local terms energy: -147.913478 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -557.247458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.247458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819299 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.334 local terms energy: -136.170883 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -523.999408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.999408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.924112 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.934 local terms energy: -141.630247 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 10.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -506.697469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.697469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.237026 (E_RNA) where: Base-Base interactions energy: -373.722 where: short stacking energy: -135.644 Base-Backbone interact. energy: -0.497 local terms energy: -136.018385 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 3.540 (S_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: 24 Temperature: 1.200000 Total energy: -503.845785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.845785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.791893 (E_RNA) where: Base-Base interactions energy: -375.235 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.213 local terms energy: -133.343303 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -500.103139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.103139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.909484 (E_RNA) where: Base-Base interactions energy: -375.606 where: short stacking energy: -138.340 Base-Backbone interact. energy: 1.606 local terms energy: -129.909708 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 3.806 (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: 24 Temperature: 1.300000 Total energy: -465.679900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.679900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.736491 (E_RNA) where: Base-Base interactions energy: -346.985 where: short stacking energy: -127.109 Base-Backbone interact. energy: -0.615 local terms energy: -128.136494 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -437.258546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.258546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.514366 (E_RNA) where: Base-Base interactions energy: -327.533 where: short stacking energy: -117.227 Base-Backbone interact. energy: 1.005 local terms energy: -117.986044 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -592.110272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.110272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.283170 (E_RNA) where: Base-Base interactions energy: -443.010 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.418 local terms energy: -148.854789 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -40.949 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -589.042133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.042133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.495626 (E_RNA) where: Base-Base interactions energy: -441.896 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.062 local terms energy: -147.537292 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -597.595797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.595797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.885171 (E_RNA) where: Base-Base interactions energy: -448.131 where: short stacking energy: -167.077 Base-Backbone interact. energy: 0.360 local terms energy: -151.573817 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -551.787338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.787338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.302525 (E_RNA) where: Base-Base interactions energy: -420.288 where: short stacking energy: -160.397 Base-Backbone interact. energy: 1.772 local terms energy: -133.786963 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -37.952 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: 25 Temperature: 1.100000 Total energy: -516.107795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.107795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.819386 (E_RNA) where: Base-Base interactions energy: -383.493 where: short stacking energy: -143.048 Base-Backbone interact. energy: -1.022 local terms energy: -136.304153 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -506.889119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.889119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.173615 (E_RNA) where: Base-Base interactions energy: -365.466 where: short stacking energy: -134.964 Base-Backbone interact. energy: -0.402 local terms energy: -146.305146 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 5.284 (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: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -487.236850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.236850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.589516 (E_RNA) where: Base-Base interactions energy: -371.412 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.581 local terms energy: -123.596317 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 8.353 (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: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -520.390724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.390724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.755333 (E_RNA) where: Base-Base interactions energy: -392.154 where: short stacking energy: -143.725 Base-Backbone interact. energy: -0.228 local terms energy: -129.373876 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -498.579755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.579755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.174643 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -135.748 Base-Backbone interact. energy: 0.926 local terms energy: -121.893984 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -445.328537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.328537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.552943 (E_RNA) where: Base-Base interactions energy: -342.387 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.359 local terms energy: -111.807464 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -592.962756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.962756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.404352 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.025 local terms energy: -149.589692 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -586.068457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.068457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.375965 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -164.548 Base-Backbone interact. energy: 0.139 local terms energy: -147.910684 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -42.795 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -593.671081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.671081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.276666 (E_RNA) where: Base-Base interactions energy: -445.478 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.223 local terms energy: -148.879596 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -568.892118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.892118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.783848 (E_RNA) where: Base-Base interactions energy: -423.259 where: short stacking energy: -161.087 Base-Backbone interact. energy: 0.053 local terms energy: -146.577241 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -523.523265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.523265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.831320 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.208 local terms energy: -131.723763 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -499.772766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.772766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.321406 (E_RNA) where: Base-Base interactions energy: -366.776 where: short stacking energy: -136.473 Base-Backbone interact. energy: 0.523 local terms energy: -141.068025 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -36.841 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: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -527.397937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.397937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.112884 (E_RNA) where: Base-Base interactions energy: -388.921 where: short stacking energy: -140.553 Base-Backbone interact. energy: 3.607 local terms energy: -142.798751 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -38.938 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: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -485.813779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.813779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.870493 (E_RNA) where: Base-Base interactions energy: -376.171 where: short stacking energy: -141.907 Base-Backbone interact. energy: 0.616 local terms energy: -114.315290 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -494.865475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.865475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.044852 (E_RNA) where: Base-Base interactions energy: -373.850 where: short stacking energy: -140.331 Base-Backbone interact. energy: -0.183 local terms energy: -126.011508 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 5.179 (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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -498.903924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.903924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.165802 (E_RNA) where: Base-Base interactions energy: -383.495 where: short stacking energy: -137.070 Base-Backbone interact. energy: -0.352 local terms energy: -118.319014 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -590.839318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.839318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.422676 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -160.510 Base-Backbone interact. energy: 1.427 local terms energy: -153.840344 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -42.608 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: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -599.554989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.554989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.687153 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.274 local terms energy: -156.009319 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -580.072085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.072085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404816 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -165.215 Base-Backbone interact. energy: 3.366 local terms energy: -149.193664 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -567.665261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.665261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230638 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.104 local terms energy: -133.318543 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -533.486265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.486265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.033078 (E_RNA) where: Base-Base interactions energy: -397.697 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.079 local terms energy: -137.256874 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -502.476393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.476393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.317044 (E_RNA) where: Base-Base interactions energy: -369.166 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.119 local terms energy: -138.032173 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 4.841 (S_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: 27 Temperature: 1.200000 Total energy: -534.046446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.046446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.185463 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -146.698 Base-Backbone interact. energy: 0.799 local terms energy: -131.551409 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 3.139 (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: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -495.450934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.450934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.847913 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -145.752 Base-Backbone interact. energy: 0.753 local terms energy: -113.016909 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -473.077993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.077993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.903099 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -136.633 Base-Backbone interact. energy: -1.141 local terms energy: -101.086749 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -528.809750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.809750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.775621 (E_RNA) where: Base-Base interactions energy: -402.278 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.141 local terms energy: -127.356396 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -607.349248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.349248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.548232 (E_RNA) where: Base-Base interactions energy: -453.925 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.369 local terms energy: -153.255048 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -46.611 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -580.760149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.760149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.356745 (E_RNA) where: Base-Base interactions energy: -433.492 where: short stacking energy: -165.252 Base-Backbone interact. energy: 0.244 local terms energy: -148.108535 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -591.344861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.344861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.465092 (E_RNA) where: Base-Base interactions energy: -435.548 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.062 local terms energy: -155.855037 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -558.128389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.128389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.858339 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -158.778 Base-Backbone interact. energy: 3.075 local terms energy: -140.949616 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -37.779 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: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -516.422447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.422447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.905523 (E_RNA) where: Base-Base interactions energy: -390.594 where: short stacking energy: -148.442 Base-Backbone interact. energy: -1.837 local terms energy: -127.474935 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -517.006760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.006760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.749627 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.348 local terms energy: -128.440596 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -529.562746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.562746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.926775 (E_RNA) where: Base-Base interactions energy: -397.241 where: short stacking energy: -151.495 Base-Backbone interact. energy: 1.056 local terms energy: -134.742225 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -473.614944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.614944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.308162 (E_RNA) where: Base-Base interactions energy: -372.789 where: short stacking energy: -138.644 Base-Backbone interact. energy: -1.081 local terms energy: -108.437868 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -565.572819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.572819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.417041 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.042 local terms energy: -140.907777 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -461.347060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.347060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.966797 (E_RNA) where: Base-Base interactions energy: -341.210 where: short stacking energy: -124.641 Base-Backbone interact. energy: -1.942 local terms energy: -129.814903 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 11.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -606.540957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.540957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.726200 (E_RNA) where: Base-Base interactions energy: -454.768 where: short stacking energy: -173.425 Base-Backbone interact. energy: -0.297 local terms energy: -152.397725 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -589.148664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.148664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.599165 (E_RNA) where: Base-Base interactions energy: -441.555 where: short stacking energy: -165.236 Base-Backbone interact. energy: 0.006 local terms energy: -148.050526 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -578.650271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.650271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.150511 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.020 local terms energy: -141.843260 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -524.565767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.565767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.504656 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -147.196 Base-Backbone interact. energy: -1.046 local terms energy: -130.542398 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -544.513773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.513773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.677413 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -150.968 Base-Backbone interact. energy: 0.983 local terms energy: -139.831042 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -538.204676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.204676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.030948 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -151.623 Base-Backbone interact. energy: 0.422 local terms energy: -133.872978 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -41.064 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: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -521.881860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.881860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.812529 (E_RNA) where: Base-Base interactions energy: -388.938 where: short stacking energy: -147.600 Base-Backbone interact. energy: -0.932 local terms energy: -138.942387 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -38.933 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: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -581.615775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.615775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.772228 (E_RNA) where: Base-Base interactions energy: -437.022 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.222 local terms energy: -144.528464 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -49.722 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: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -476.223550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.223550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.038553 (E_RNA) where: Base-Base interactions energy: -361.085 where: short stacking energy: -124.817 Base-Backbone interact. energy: -0.392 local terms energy: -118.896033 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -477.971553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.971553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.484176 (E_RNA) where: Base-Base interactions energy: -350.363 where: short stacking energy: -134.880 Base-Backbone interact. energy: 0.003 local terms energy: -134.124238 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -598.184238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.184238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.286582 (E_RNA) where: Base-Base interactions energy: -447.695 where: short stacking energy: -169.169 Base-Backbone interact. energy: 0.718 local terms energy: -151.309773 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -594.666186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.666186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723024 (E_RNA) where: Base-Base interactions energy: -444.916 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.858 local terms energy: -150.046254 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -584.978418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.978418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.543327 (E_RNA) where: Base-Base interactions energy: -439.447 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.114 local terms energy: -145.982233 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -522.048121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.048121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.798524 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -137.506 Base-Backbone interact. energy: -0.826 local terms energy: -141.961442 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 4.750 (S_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: 30 Temperature: 1.100000 Total energy: -556.656345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.656345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.031073 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.821 local terms energy: -140.527029 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -531.930582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.930582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.531164 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.210 local terms energy: -123.107737 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -37.974 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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -586.905582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.905582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048036 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.306 local terms energy: -152.516934 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -48.188 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: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -489.323952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.323952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.552708 (E_RNA) where: Base-Base interactions energy: -389.881 where: short stacking energy: -155.045 Base-Backbone interact. energy: 0.080 local terms energy: -106.751512 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -477.502314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.502314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.511650 (E_RNA) where: Base-Base interactions energy: -362.127 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.309 local terms energy: -122.075550 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -455.559755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.559755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.142462 (E_RNA) where: Base-Base interactions energy: -357.940 where: short stacking energy: -142.827 Base-Backbone interact. energy: -1.183 local terms energy: -103.019339 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -601.670446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.670446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.690712 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.474 local terms energy: -158.169510 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -588.670455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.041983 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.099 local terms energy: -153.899220 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -44.046 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: 31 Temperature: 1.000000 Total energy: -594.022803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.022803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342310 (E_RNA) where: Base-Base interactions energy: -441.884 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.876 local terms energy: -151.581941 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -46.011 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: 31 Temperature: 1.050000 Total energy: -552.955020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.955020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.784232 (E_RNA) where: Base-Base interactions energy: -413.904 where: short stacking energy: -149.591 Base-Backbone interact. energy: -0.462 local terms energy: -140.417871 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -516.724245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.724245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.308689 (E_RNA) where: Base-Base interactions energy: -372.779 where: short stacking energy: -144.198 Base-Backbone interact. energy: -1.173 local terms energy: -147.356384 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 4.584 (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: 31 Temperature: 1.150000 Total energy: -591.268257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.268257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852195 (E_RNA) where: Base-Base interactions energy: -434.063 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.128 local terms energy: -157.661889 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -538.031573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.031573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.144590 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.556 local terms energy: -127.708595 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -489.458166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.458166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.289548 (E_RNA) where: Base-Base interactions energy: -382.167 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.749 local terms energy: -113.374143 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -482.529498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.529498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.396096 (E_RNA) where: Base-Base interactions energy: -360.307 where: short stacking energy: -125.480 Base-Backbone interact. energy: -0.228 local terms energy: -128.861777 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -483.062264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.062264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.940786 (E_RNA) where: Base-Base interactions energy: -354.286 where: short stacking energy: -126.365 Base-Backbone interact. energy: -0.564 local terms energy: -134.090178 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -602.021012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.021012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.303676 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.104 local terms energy: -161.112908 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -46.339 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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -582.893365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.893365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.264430 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.259 local terms energy: -144.694932 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -40.676 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: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -579.668491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.668491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.148129 (E_RNA) where: Base-Base interactions energy: -433.877 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.212 local terms energy: -146.059206 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -567.676099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.676099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.768259 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.467 local terms energy: -143.868055 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -594.783545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.783545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.184755 (E_RNA) where: Base-Base interactions energy: -439.859 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.700 local terms energy: -154.625278 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.509 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -510.925608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.925608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.380320 (E_RNA) where: Base-Base interactions energy: -373.921 where: short stacking energy: -141.195 Base-Backbone interact. energy: -1.264 local terms energy: -140.195276 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -561.854785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.854785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662443 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.516 local terms energy: -148.656210 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -39.165 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: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -493.509195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.509195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.028568 (E_RNA) where: Base-Base interactions energy: -380.889 where: short stacking energy: -137.392 Base-Backbone interact. energy: -0.371 local terms energy: -114.768172 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -485.461701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.461701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.768763 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.136 local terms energy: -119.011070 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -473.392807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.392807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.593355 (E_RNA) where: Base-Base interactions energy: -352.289 where: short stacking energy: -135.883 Base-Backbone interact. energy: -0.224 local terms energy: -130.080866 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -599.680977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.680977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.774456 (E_RNA) where: Base-Base interactions energy: -439.169 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.164 local terms energy: -160.441203 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -45.213 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: 33 Temperature: 0.950000 Total energy: -593.797246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.797246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.277899 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.334 local terms energy: -156.982293 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -582.609183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.609183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875944 (E_RNA) where: Base-Base interactions energy: -431.123 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.290 local terms energy: -151.462711 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -40.612 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: 33 Temperature: 1.050000 Total energy: -605.522643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.522643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.936572 (E_RNA) where: Base-Base interactions energy: -446.039 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.004 local terms energy: -159.893087 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -550.589626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.589626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.160815 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.774 local terms energy: -135.191920 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -547.695104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.695104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.291296 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.503 local terms energy: -138.924703 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -507.166941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.166941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.652929 (E_RNA) where: Base-Base interactions energy: -373.900 where: short stacking energy: -135.788 Base-Backbone interact. energy: -1.025 local terms energy: -134.727809 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -490.658449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.658449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.618865 (E_RNA) where: Base-Base interactions energy: -361.982 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.298 local terms energy: -135.339556 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -468.758784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.758784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.929637 (E_RNA) where: Base-Base interactions energy: -360.666 where: short stacking energy: -129.697 Base-Backbone interact. energy: 0.639 local terms energy: -111.903204 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -488.293554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.293554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.681410 (E_RNA) where: Base-Base interactions energy: -377.209 where: short stacking energy: -144.814 Base-Backbone interact. energy: 2.791 local terms energy: -118.263987 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -594.812565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.812565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.991751 (E_RNA) where: Base-Base interactions energy: -444.376 where: short stacking energy: -167.082 Base-Backbone interact. energy: 0.105 local terms energy: -150.721343 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -593.995148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.995148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.097367 (E_RNA) where: Base-Base interactions energy: -444.615 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.181 local terms energy: -149.481259 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -603.030414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.030414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.191633 (E_RNA) where: Base-Base interactions energy: -442.344 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.179 local terms energy: -160.668464 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -573.065749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.065749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391622 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -159.952 Base-Backbone interact. energy: 0.843 local terms energy: -143.470412 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -561.412807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.412807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.490620 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -154.031 Base-Backbone interact. energy: 0.821 local terms energy: -146.221583 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -548.979064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.979064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.854760 (E_RNA) where: Base-Base interactions energy: -407.052 where: short stacking energy: -147.790 Base-Backbone interact. energy: -0.332 local terms energy: -142.469966 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -40.975 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: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -504.064993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.064993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.094888 (E_RNA) where: Base-Base interactions energy: -376.758 where: short stacking energy: -139.803 Base-Backbone interact. energy: 0.454 local terms energy: -133.791001 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -493.600780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.600780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.064428 (E_RNA) where: Base-Base interactions energy: -363.376 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.858 local terms energy: -139.830932 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -536.096654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.096654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.498064 (E_RNA) where: Base-Base interactions energy: -404.848 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.388 local terms energy: -132.262605 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -478.509549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.509549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.836530 (E_RNA) where: Base-Base interactions energy: -356.764 where: short stacking energy: -135.700 Base-Backbone interact. energy: -0.029 local terms energy: -128.043341 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -600.135020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.135020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.649741 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.078 local terms energy: -154.816937 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -43.318 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: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -619.667075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.667075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.333999 (E_RNA) where: Base-Base interactions energy: -454.042 where: short stacking energy: -171.348 Base-Backbone interact. energy: 0.244 local terms energy: -166.535710 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -50.184 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -592.354451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.903395 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -160.471 Base-Backbone interact. energy: 0.398 local terms energy: -159.869672 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -577.862333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.118305 (E_RNA) where: Base-Base interactions energy: -441.273 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.103 local terms energy: -136.741650 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -557.532038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.532038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.749902 (E_RNA) where: Base-Base interactions energy: -422.362 where: short stacking energy: -154.737 Base-Backbone interact. energy: 2.221 local terms energy: -137.608401 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -548.403209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.403209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.802727 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -151.960 Base-Backbone interact. energy: 1.891 local terms energy: -140.598519 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -36.592 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: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -499.951029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.951029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.603497 (E_RNA) where: Base-Base interactions energy: -375.706 where: short stacking energy: -134.495 Base-Backbone interact. energy: -0.341 local terms energy: -130.557164 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -531.845414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.845414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.326731 (E_RNA) where: Base-Base interactions energy: -391.130 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.424 local terms energy: -141.773126 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -490.101812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.101812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.691813 (E_RNA) where: Base-Base interactions energy: -360.460 where: short stacking energy: -134.594 Base-Backbone interact. energy: -1.569 local terms energy: -132.662563 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -468.662206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.662206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.178130 (E_RNA) where: Base-Base interactions energy: -357.127 where: short stacking energy: -127.106 Base-Backbone interact. energy: -0.013 local terms energy: -115.037982 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -626.341010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.341010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.716099 (E_RNA) where: Base-Base interactions energy: -460.765 where: short stacking energy: -177.112 Base-Backbone interact. energy: -0.124 local terms energy: -165.826920 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -585.143380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476486 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -170.907 Base-Backbone interact. energy: 0.347 local terms energy: -153.535960 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -580.779668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.779668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.189620 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.033 local terms energy: -151.072959 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -573.561904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.561904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.150134 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.309 local terms energy: -147.265804 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -560.081875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.081875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.392890 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.966 local terms energy: -145.016079 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -38.440 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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -549.310029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.310029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.134409 (E_RNA) where: Base-Base interactions energy: -416.917 where: short stacking energy: -152.559 Base-Backbone interact. energy: 2.852 local terms energy: -136.068728 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -39.987 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: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -535.601980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.601980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.652835 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.440 local terms energy: -133.258472 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -496.901627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.901627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.262949 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -139.807 Base-Backbone interact. energy: -0.534 local terms energy: -130.433624 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -469.646647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.646647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.516794 (E_RNA) where: Base-Base interactions energy: -347.696 where: short stacking energy: -130.967 Base-Backbone interact. energy: 2.358 local terms energy: -128.178810 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -477.515143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.515143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.630122 (E_RNA) where: Base-Base interactions energy: -365.642 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.269 local terms energy: -119.719235 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 8.115 (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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -621.464366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.464366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.509402 (E_RNA) where: Base-Base interactions energy: -459.251 where: short stacking energy: -177.412 Base-Backbone interact. energy: -0.043 local terms energy: -162.215871 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.297 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -589.337188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.337188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691983 (E_RNA) where: Base-Base interactions energy: -445.035 where: short stacking energy: -167.365 Base-Backbone interact. energy: 0.035 local terms energy: -144.691067 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -587.303766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.303766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818390 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -163.232 Base-Backbone interact. energy: 0.613 local terms energy: -154.440216 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -582.868556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.868556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.065717 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.298 local terms energy: -150.549266 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -552.773806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.007003 (E_RNA) where: Base-Base interactions energy: -414.927 where: short stacking energy: -149.783 Base-Backbone interact. energy: 0.429 local terms energy: -138.508936 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -555.885892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.885892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.553404 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.677 local terms energy: -142.077700 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -41.935 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: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -537.088073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.088073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.793760 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -146.985 Base-Backbone interact. energy: -0.083 local terms energy: -134.782812 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -493.887901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.887901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.388556 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -138.398 Base-Backbone interact. energy: 0.013 local terms energy: -127.406556 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -477.630568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.630568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.633112 (E_RNA) where: Base-Base interactions energy: -358.182 where: short stacking energy: -120.993 Base-Backbone interact. energy: 4.122 local terms energy: -127.572421 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -485.797347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.797347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.642085 (E_RNA) where: Base-Base interactions energy: -371.902 where: short stacking energy: -137.759 Base-Backbone interact. energy: -0.896 local terms energy: -120.844559 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -621.021779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.021779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.479795 (E_RNA) where: Base-Base interactions energy: -460.961 where: short stacking energy: -179.153 Base-Backbone interact. energy: -0.575 local terms energy: -159.943419 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.125 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: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -589.054933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.054933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.318218 (E_RNA) where: Base-Base interactions energy: -437.403 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.048 local terms energy: -151.867082 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -589.214187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.214187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365506 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.604 local terms energy: -147.074747 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -44.755 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: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -573.143379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.143379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529528 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.220 local terms energy: -142.387473 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -40.227 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: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -550.734267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.734267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.747228 (E_RNA) where: Base-Base interactions energy: -408.096 where: short stacking energy: -149.215 Base-Backbone interact. energy: 0.337 local terms energy: -143.988468 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -551.172077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.172077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.134847 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.675 local terms energy: -137.627945 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -543.007191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.573382 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.350 local terms energy: -132.800698 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -497.128702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.128702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.249882 (E_RNA) where: Base-Base interactions energy: -368.842 where: short stacking energy: -142.583 Base-Backbone interact. energy: -0.687 local terms energy: -134.720655 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -494.816351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.816351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.176869 (E_RNA) where: Base-Base interactions energy: -361.231 where: short stacking energy: -130.492 Base-Backbone interact. energy: -0.296 local terms energy: -138.649705 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -459.449104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.449104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.530412 (E_RNA) where: Base-Base interactions energy: -358.406 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.099 local terms energy: -106.231312 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -625.367190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.367190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.921362 (E_RNA) where: Base-Base interactions energy: -454.357 where: short stacking energy: -176.871 Base-Backbone interact. energy: -0.001 local terms energy: -171.563539 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -50.742 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -593.980444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.980444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.653455 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.810 local terms energy: -160.806627 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -580.611931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.611931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.119091 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.064 local terms energy: -150.197745 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -563.301778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.680823 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.355 local terms energy: -144.166044 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -572.634901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.634901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.864251 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.042 local terms energy: -141.014494 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -543.982650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.982650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.541463 (E_RNA) where: Base-Base interactions energy: -418.893 where: short stacking energy: -156.795 Base-Backbone interact. energy: 4.121 local terms energy: -129.769833 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -540.822887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.822887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.606856 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -142.321 Base-Backbone interact. energy: -0.016 local terms energy: -142.087521 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -41.226 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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -486.374436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.374436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.548618 (E_RNA) where: Base-Base interactions energy: -367.901 where: short stacking energy: -144.448 Base-Backbone interact. energy: 1.079 local terms energy: -126.725861 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -486.850394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.850394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.401992 (E_RNA) where: Base-Base interactions energy: -361.822 where: short stacking energy: -137.964 Base-Backbone interact. energy: -0.752 local terms energy: -130.828147 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -454.185568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.185568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.979256 (E_RNA) where: Base-Base interactions energy: -340.643 where: short stacking energy: -131.857 Base-Backbone interact. energy: -0.241 local terms energy: -122.095361 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -610.405204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.405204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.570981 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.450 local terms energy: -163.672591 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -47.924 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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -618.745773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.745773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.924609 (E_RNA) where: Base-Base interactions energy: -463.101 where: short stacking energy: -177.023 Base-Backbone interact. energy: -0.000 local terms energy: -155.823601 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -579.527793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.527793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.312351 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -160.382 Base-Backbone interact. energy: 2.032 local terms energy: -153.959441 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -570.028483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.028483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.714157 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.751 local terms energy: -146.057979 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -43.406 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -573.244387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.467887 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.016 local terms energy: -151.373832 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -550.313079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.313079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.511620 (E_RNA) where: Base-Base interactions energy: -399.992 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.505 local terms energy: -150.014612 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -540.050220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.050220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.181374 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -148.521 Base-Backbone interact. energy: 0.583 local terms energy: -137.388380 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -486.866207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.866207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.200347 (E_RNA) where: Base-Base interactions energy: -363.348 where: short stacking energy: -134.394 Base-Backbone interact. energy: -1.258 local terms energy: -126.594905 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -463.930821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.930821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.822374 (E_RNA) where: Base-Base interactions energy: -348.618 where: short stacking energy: -133.283 Base-Backbone interact. energy: 2.425 local terms energy: -126.628790 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -481.061343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.061343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.741135 (E_RNA) where: Base-Base interactions energy: -369.735 where: short stacking energy: -138.210 Base-Backbone interact. energy: -0.498 local terms energy: -117.508468 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -607.668014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.668014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.888333 (E_RNA) where: Base-Base interactions energy: -456.996 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.238 local terms energy: -151.146838 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -622.101256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.101256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.210533 (E_RNA) where: Base-Base interactions energy: -454.285 where: short stacking energy: -177.986 Base-Backbone interact. energy: -0.048 local terms energy: -167.877730 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -581.214971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.638422 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.148 local terms energy: -151.464662 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -41.575 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: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -568.778394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.407082 (E_RNA) where: Base-Base interactions energy: -428.878 where: short stacking energy: -163.126 Base-Backbone interact. energy: 2.687 local terms energy: -143.215483 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -577.764791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.764791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.969787 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -151.706 Base-Backbone interact. energy: -0.027 local terms energy: -162.312209 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -42.155 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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -545.796389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.796389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.519881 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.013 local terms energy: -128.122378 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -530.477911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.477911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.072969 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.220 local terms energy: -135.312460 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -35.235 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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -489.059061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.059061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.962356 (E_RNA) where: Base-Base interactions energy: -364.117 where: short stacking energy: -124.727 Base-Backbone interact. energy: -1.020 local terms energy: -127.825503 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -457.458732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.458732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.651687 (E_RNA) where: Base-Base interactions energy: -350.703 where: short stacking energy: -121.692 Base-Backbone interact. energy: -0.225 local terms energy: -111.723019 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -471.562669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.562669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.984344 (E_RNA) where: Base-Base interactions energy: -351.909 where: short stacking energy: -134.366 Base-Backbone interact. energy: 2.423 local terms energy: -130.498365 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -627.833635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.833635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.032839 (E_RNA) where: Base-Base interactions energy: -462.645 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.211 local terms energy: -165.176699 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.682 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: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -603.049995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.049995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.218215 (E_RNA) where: Base-Base interactions energy: -448.910 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.968 local terms energy: -153.638782 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.168 (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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -587.439496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.439496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710119 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.027 local terms energy: -153.375621 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -42.232 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -576.765028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.067116 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.494 local terms energy: -148.750010 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -41.661 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -571.114449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.114449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.480780 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -157.111 Base-Backbone interact. energy: 0.185 local terms energy: -153.260983 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -43.138 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: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -555.156921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.156921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536869 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -163.708 Base-Backbone interact. energy: 1.332 local terms energy: -132.564696 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -41.172 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: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -543.762054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.762054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.490644 (E_RNA) where: Base-Base interactions energy: -401.498 where: short stacking energy: -145.608 Base-Backbone interact. energy: -0.864 local terms energy: -142.127829 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -37.479 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: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -496.020844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.020844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.603415 (E_RNA) where: Base-Base interactions energy: -372.847 where: short stacking energy: -134.445 Base-Backbone interact. energy: 2.441 local terms energy: -130.197875 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -471.047258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.047258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.356437 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -125.269 Base-Backbone interact. energy: 0.420 local terms energy: -116.208654 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -478.430400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.430400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.099511 (E_RNA) where: Base-Base interactions energy: -359.363 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.870 local terms energy: -122.866506 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -633.894648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.894648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.066695 (E_RNA) where: Base-Base interactions energy: -463.720 where: short stacking energy: -178.916 Base-Backbone interact. energy: -0.006 local terms energy: -170.340083 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -588.926781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.926781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.117390 (E_RNA) where: Base-Base interactions energy: -442.148 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.008 local terms energy: -146.960855 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -588.027825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.848604 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.227 local terms energy: -147.859415 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -575.895031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.895031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346346 (E_RNA) where: Base-Base interactions energy: -417.108 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.044 local terms energy: -159.194851 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -578.733863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.733863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.335118 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -157.299 Base-Backbone interact. energy: -1.017 local terms energy: -150.872065 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -549.554625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.554625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.036338 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.765 local terms energy: -129.075005 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -551.915769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.915769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924693 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -152.561 Base-Backbone interact. energy: 0.802 local terms energy: -140.210202 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -514.530976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.530976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.007616 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.613 local terms energy: -122.041977 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -467.806427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.806427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.767343 (E_RNA) where: Base-Base interactions energy: -362.942 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.022 local terms energy: -107.803245 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -476.769315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.769315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.811718 (E_RNA) where: Base-Base interactions energy: -355.759 where: short stacking energy: -136.489 Base-Backbone interact. energy: -1.018 local terms energy: -128.034687 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -625.361191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.361191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.482535 (E_RNA) where: Base-Base interactions energy: -460.608 where: short stacking energy: -180.877 Base-Backbone interact. energy: -0.011 local terms energy: -164.863676 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -597.379006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.903381 (E_RNA) where: Base-Base interactions energy: -445.724 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.038 local terms energy: -152.141887 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -43.495 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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -591.513797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.513797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.169185 (E_RNA) where: Base-Base interactions energy: -446.899 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.223 local terms energy: -146.031477 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -581.764830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.764830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.183149 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.060 local terms energy: -143.474333 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -583.520201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.520201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812171 (E_RNA) where: Base-Base interactions energy: -431.286 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.593 local terms energy: -151.933334 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -547.306647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.306647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.894467 (E_RNA) where: Base-Base interactions energy: -408.037 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.694 local terms energy: -139.164113 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -543.389212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.389212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.243938 (E_RNA) where: Base-Base interactions energy: -407.094 where: short stacking energy: -150.697 Base-Backbone interact. energy: -0.016 local terms energy: -137.134305 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -520.488119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.488119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.287520 (E_RNA) where: Base-Base interactions energy: -391.978 where: short stacking energy: -139.060 Base-Backbone interact. energy: -1.592 local terms energy: -129.193776 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -467.868733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.868733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.582831 (E_RNA) where: Base-Base interactions energy: -354.138 where: short stacking energy: -135.343 Base-Backbone interact. energy: 1.594 local terms energy: -121.038786 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -460.866411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.866411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.297600 (E_RNA) where: Base-Base interactions energy: -333.723 where: short stacking energy: -128.658 Base-Backbone interact. energy: -0.759 local terms energy: -132.815597 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -622.836727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.836727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.338620 (E_RNA) where: Base-Base interactions energy: -451.133 where: short stacking energy: -175.948 Base-Backbone interact. energy: -0.291 local terms energy: -171.914462 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -51.512 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -601.021479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.021479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129239 (E_RNA) where: Base-Base interactions energy: -447.472 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.573 local terms energy: -153.084126 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -586.311221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.311221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.723778 (E_RNA) where: Base-Base interactions energy: -445.685 where: short stacking energy: -164.760 Base-Backbone interact. energy: 1.320 local terms energy: -142.359263 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -579.498851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.498851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.385533 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.163 local terms energy: -144.054223 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -602.471791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.471791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687868 (E_RNA) where: Base-Base interactions energy: -458.871 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.129 local terms energy: -143.688034 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -554.073229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.073229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.945833 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.037 local terms energy: -147.415324 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -556.573749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.787450 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -152.740 Base-Backbone interact. energy: -1.452 local terms energy: -134.554310 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -42.163 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: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -496.592001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.592001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.892431 (E_RNA) where: Base-Base interactions energy: -372.376 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.019 local terms energy: -127.497460 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -514.536043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.536043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.781269 (E_RNA) where: Base-Base interactions energy: -382.016 where: short stacking energy: -138.693 Base-Backbone interact. energy: 1.146 local terms energy: -135.910607 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -37.670 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: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -465.761815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.761815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.281087 (E_RNA) where: Base-Base interactions energy: -354.114 where: short stacking energy: -132.365 Base-Backbone interact. energy: -1.065 local terms energy: -122.103661 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 11.519 (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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -635.029676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.029676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.190061 (E_RNA) where: Base-Base interactions energy: -467.268 where: short stacking energy: -176.932 Base-Backbone interact. energy: -0.001 local terms energy: -167.921294 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -602.849185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.849185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.771911 (E_RNA) where: Base-Base interactions energy: -448.962 where: short stacking energy: -159.803 Base-Backbone interact. energy: 2.300 local terms energy: -157.110403 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -45.551 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: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -593.128156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.128156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.605238 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.387 local terms energy: -150.908147 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -578.421350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381885 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -162.755 Base-Backbone interact. energy: 0.780 local terms energy: -153.167926 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -589.341136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.341136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.532017 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -165.966 Base-Backbone interact. energy: 0.185 local terms energy: -151.749066 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -46.535 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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -557.067695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.752053 (E_RNA) where: Base-Base interactions energy: -420.053 where: short stacking energy: -153.918 Base-Backbone interact. energy: 1.552 local terms energy: -139.250799 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -42.613 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -549.813951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.813951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.384823 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.089 local terms energy: -138.381466 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -498.075885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.075885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.100524 (E_RNA) where: Base-Base interactions energy: -370.052 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.122 local terms energy: -131.926508 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -484.832514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.832514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.736463 (E_RNA) where: Base-Base interactions energy: -365.130 where: short stacking energy: -131.554 Base-Backbone interact. energy: 0.158 local terms energy: -130.582698 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -499.264503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.264503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.823925 (E_RNA) where: Base-Base interactions energy: -380.441 where: short stacking energy: -135.217 Base-Backbone interact. energy: 1.255 local terms energy: -126.637276 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -36.159 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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -622.698108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.698108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.979512 (E_RNA) where: Base-Base interactions energy: -455.548 where: short stacking energy: -175.410 Base-Backbone interact. energy: -0.004 local terms energy: -167.427294 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.232 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -597.232353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.232353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.215535 (E_RNA) where: Base-Base interactions energy: -443.704 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.440 local terms energy: -154.071322 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -588.913211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.913211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178592 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.162 local terms energy: -148.880519 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -607.753425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.753425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.126649 (E_RNA) where: Base-Base interactions energy: -452.031 where: short stacking energy: -174.516 Base-Backbone interact. energy: -0.003 local terms energy: -156.092582 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -566.842245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.842245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.348620 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -152.929 Base-Backbone interact. energy: 0.486 local terms energy: -148.243898 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -39.020 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: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -537.364272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.364272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.087777 (E_RNA) where: Base-Base interactions energy: -413.885 where: short stacking energy: -147.858 Base-Backbone interact. energy: 2.886 local terms energy: -127.088314 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -37.390 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: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -534.455200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.455200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.160527 (E_RNA) where: Base-Base interactions energy: -407.339 where: short stacking energy: -153.634 Base-Backbone interact. energy: 0.216 local terms energy: -128.037997 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -39.421 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: 47 Temperature: 1.250000 Total energy: -497.838181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.838181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.147586 (E_RNA) where: Base-Base interactions energy: -387.550 where: short stacking energy: -144.806 Base-Backbone interact. energy: -1.105 local terms energy: -117.492851 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 8.309 (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: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -481.597134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.597134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.745413 (E_RNA) where: Base-Base interactions energy: -359.163 where: short stacking energy: -125.545 Base-Backbone interact. energy: -0.022 local terms energy: -126.560294 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -509.244843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.244843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.802994 (E_RNA) where: Base-Base interactions energy: -386.191 where: short stacking energy: -141.285 Base-Backbone interact. energy: -0.453 local terms energy: -124.159013 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -623.987059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.987059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.530970 (E_RNA) where: Base-Base interactions energy: -454.664 where: short stacking energy: -176.997 Base-Backbone interact. energy: -0.001 local terms energy: -169.865817 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.957 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -612.037073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.037073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.168855 (E_RNA) where: Base-Base interactions energy: -453.741 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.431 local terms energy: -159.371939 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -613.986847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.986847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.260438 (E_RNA) where: Base-Base interactions energy: -454.700 where: short stacking energy: -177.480 Base-Backbone interact. energy: -0.059 local terms energy: -159.501399 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -590.301546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.301546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427503 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.395 local terms energy: -151.861402 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -561.402506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.074103 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.011 local terms energy: -138.183923 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -544.396711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.396711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.022818 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -147.212 Base-Backbone interact. energy: -1.402 local terms energy: -133.725020 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -36.276 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: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -514.455714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.455714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.629146 (E_RNA) where: Base-Base interactions energy: -388.540 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.610 local terms energy: -132.409472 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -541.671344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.671344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.189818 (E_RNA) where: Base-Base interactions energy: -405.474 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.253 local terms energy: -136.463200 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -38.142 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: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -543.443482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.443482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.122592 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.604 local terms energy: -133.357671 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.679 (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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -483.814295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.814295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.943667 (E_RNA) where: Base-Base interactions energy: -363.852 where: short stacking energy: -133.275 Base-Backbone interact. energy: 1.984 local terms energy: -126.075655 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -620.085560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.085560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.257884 (E_RNA) where: Base-Base interactions energy: -459.369 where: short stacking energy: -178.460 Base-Backbone interact. energy: -0.002 local terms energy: -160.887821 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -596.131468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.131468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.277392 (E_RNA) where: Base-Base interactions energy: -441.557 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.047 local terms energy: -154.673619 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -616.443852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.443852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.596044 (E_RNA) where: Base-Base interactions energy: -449.340 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.122 local terms energy: -167.134110 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -49.356 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: 49 Temperature: 1.050000 Total energy: -579.027663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.027663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.334246 (E_RNA) where: Base-Base interactions energy: -436.751 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.190 local terms energy: -142.393689 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -40.559 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: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -562.512296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.512296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.103725 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.216 local terms energy: -147.443120 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -41.506 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -528.553782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.553782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.900318 (E_RNA) where: Base-Base interactions energy: -391.784 where: short stacking energy: -148.875 Base-Backbone interact. energy: 1.582 local terms energy: -140.698822 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -539.372649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.372649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256137 (E_RNA) where: Base-Base interactions energy: -402.099 where: short stacking energy: -148.881 Base-Backbone interact. energy: 1.718 local terms energy: -139.875986 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -540.209622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.209622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.735914 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.485 local terms energy: -121.910968 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.526 (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: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -539.469795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.469795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.891234 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.325 local terms energy: -130.299655 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -40.883 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -464.727063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.727063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.897822 (E_RNA) where: Base-Base interactions energy: -349.118 where: short stacking energy: -132.886 Base-Backbone interact. energy: 4.557 local terms energy: -125.337100 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -624.183839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.183839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.531040 (E_RNA) where: Base-Base interactions energy: -461.984 where: short stacking energy: -181.313 Base-Backbone interact. energy: -0.575 local terms energy: -161.971834 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -602.866006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.866006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.109660 (E_RNA) where: Base-Base interactions energy: -443.104 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.394 local terms energy: -159.611042 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -46.778 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: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -613.016447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.016447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.278941 (E_RNA) where: Base-Base interactions energy: -447.890 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.123 local terms energy: -165.266143 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -579.774478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.101238 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.106 local terms energy: -143.307090 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -532.992221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.992221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.305872 (E_RNA) where: Base-Base interactions energy: -399.699 where: short stacking energy: -153.101 Base-Backbone interact. energy: -1.542 local terms energy: -136.064739 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -567.834495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.834495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.996095 (E_RNA) where: Base-Base interactions energy: -430.410 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.302 local terms energy: -137.284454 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -43.860 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: 50 Temperature: 1.200000 Total energy: -533.923341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.923341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.622202 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.096 local terms energy: -119.841908 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -535.138833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.138833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.839318 (E_RNA) where: Base-Base interactions energy: -400.981 where: short stacking energy: -139.605 Base-Backbone interact. energy: 4.009 local terms energy: -138.866433 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -43.061 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: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -528.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.377154 (E_RNA) where: Base-Base interactions energy: -405.972 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.134 local terms energy: -123.271262 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -442.570749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.570749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.167366 (E_RNA) where: Base-Base interactions energy: -335.517 where: short stacking energy: -112.013 Base-Backbone interact. energy: 1.466 local terms energy: -116.116487 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -629.419821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.419821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.624019 (E_RNA) where: Base-Base interactions energy: -465.562 where: short stacking energy: -175.433 Base-Backbone interact. energy: -0.001 local terms energy: -164.060589 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -53.400 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: 51 Temperature: 0.950000 Total energy: -621.380838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.380838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.752048 (E_RNA) where: Base-Base interactions energy: -456.018 where: short stacking energy: -174.698 Base-Backbone interact. energy: -0.214 local terms energy: -165.519637 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -52.403 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -607.181038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.181038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.275743 (E_RNA) where: Base-Base interactions energy: -450.875 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.001 local terms energy: -156.399620 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -587.177299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.177299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490265 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.004 local terms energy: -156.257818 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -536.124722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.124722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.520289 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -148.088 Base-Backbone interact. energy: -0.283 local terms energy: -137.935888 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -535.284326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.284326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.630980 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.840 local terms energy: -131.658781 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -35.404 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: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -556.498790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.498790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.548151 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -159.350 Base-Backbone interact. energy: 0.835 local terms energy: -135.530331 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -40.345 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: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -535.488218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.488218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.410510 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -142.547 Base-Backbone interact. energy: -0.485 local terms energy: -131.144488 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -42.140 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -533.256446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.917177 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -139.079 Base-Backbone interact. energy: 0.447 local terms energy: -135.323833 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -40.970 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -480.788500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.788500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.737629 (E_RNA) where: Base-Base interactions energy: -360.611 where: short stacking energy: -127.574 Base-Backbone interact. energy: -0.114 local terms energy: -122.012602 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -625.281574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.281574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.446330 (E_RNA) where: Base-Base interactions energy: -457.398 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.001 local terms energy: -168.047634 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -50.351 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -617.138092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.138092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.448881 (E_RNA) where: Base-Base interactions energy: -460.870 where: short stacking energy: -177.637 Base-Backbone interact. energy: -0.281 local terms energy: -156.297367 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -51.342 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: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -603.536676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.536676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.699334 (E_RNA) where: Base-Base interactions energy: -449.631 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.017 local terms energy: -154.051899 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -598.740275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.740275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.039313 (E_RNA) where: Base-Base interactions energy: -453.129 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.125 local terms energy: -145.785035 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -543.865925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.865925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.922642 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -154.318 Base-Backbone interact. energy: -1.152 local terms energy: -127.135152 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -512.158497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.158497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.991024 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -140.080 Base-Backbone interact. energy: -0.379 local terms energy: -132.866442 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -548.911086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.911086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.014489 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.315 local terms energy: -145.768592 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -546.392604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.392604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.281975 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.026 local terms energy: -133.449345 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -518.131252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.131252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.868053 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -140.305 Base-Backbone interact. energy: -0.800 local terms energy: -125.006405 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -477.342738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.342738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.338103 (E_RNA) where: Base-Base interactions energy: -366.535 where: short stacking energy: -132.519 Base-Backbone interact. energy: 4.936 local terms energy: -118.739040 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -625.073176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.073176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.239329 (E_RNA) where: Base-Base interactions energy: -464.111 where: short stacking energy: -180.852 Base-Backbone interact. energy: -0.000 local terms energy: -161.128566 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.799 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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -610.550386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.550386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.814498 (E_RNA) where: Base-Base interactions energy: -450.999 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.242 local terms energy: -159.573645 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -48.016 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -614.109749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.109749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.208479 (E_RNA) where: Base-Base interactions energy: -457.851 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.007 local terms energy: -156.350367 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -590.912965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.221648 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.006 local terms energy: -149.480476 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -558.290928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.290928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.739676 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -155.607 Base-Backbone interact. energy: -1.969 local terms energy: -141.530752 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -543.138305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.138305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.743249 (E_RNA) where: Base-Base interactions energy: -409.403 where: short stacking energy: -151.765 Base-Backbone interact. energy: 6.426 local terms energy: -140.766116 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -513.383694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.383694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.574476 (E_RNA) where: Base-Base interactions energy: -391.218 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.292 local terms energy: -126.881734 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -551.802036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.802036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.015943 (E_RNA) where: Base-Base interactions energy: -417.654 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.086 local terms energy: -134.275982 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -41.307 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -526.166371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.166371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.796230 (E_RNA) where: Base-Base interactions energy: -395.927 where: short stacking energy: -153.134 Base-Backbone interact. energy: 0.112 local terms energy: -133.010713 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -463.877495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.877495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.455118 (E_RNA) where: Base-Base interactions energy: -345.744 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.047 local terms energy: -122.664179 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -630.681081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.681081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.871744 (E_RNA) where: Base-Base interactions energy: -463.860 where: short stacking energy: -179.946 Base-Backbone interact. energy: -0.000 local terms energy: -167.011910 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -49.850 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: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -619.566157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.566157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.072006 (E_RNA) where: Base-Base interactions energy: -456.052 where: short stacking energy: -175.918 Base-Backbone interact. energy: -0.045 local terms energy: -163.974560 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -601.494410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.494410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.679413 (E_RNA) where: Base-Base interactions energy: -445.302 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.174 local terms energy: -156.203407 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -609.867348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.867348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.798650 (E_RNA) where: Base-Base interactions energy: -451.362 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.001 local terms energy: -159.435419 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -558.110743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.110743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.603434 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -153.894 Base-Backbone interact. energy: 0.091 local terms energy: -135.629448 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -39.319 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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -562.208948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.208948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.172700 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.463 local terms energy: -149.866483 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -556.819317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.819317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.580221 (E_RNA) where: Base-Base interactions energy: -414.881 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.003 local terms energy: -142.697019 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -521.430340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.430340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.953905 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -149.353 Base-Backbone interact. energy: 3.188 local terms energy: -128.438595 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -37.157 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: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -541.484362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.484362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.317637 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -152.957 Base-Backbone interact. energy: 1.715 local terms energy: -133.147916 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -492.857461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.857461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.053337 (E_RNA) where: Base-Base interactions energy: -379.204 where: short stacking energy: -136.878 Base-Backbone interact. energy: 2.979 local terms energy: -118.828515 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -624.251075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.251075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.426578 (E_RNA) where: Base-Base interactions energy: -459.193 where: short stacking energy: -181.652 Base-Backbone interact. energy: -0.000 local terms energy: -165.233081 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -51.227 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: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -614.439529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.439529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.596570 (E_RNA) where: Base-Base interactions energy: -457.995 where: short stacking energy: -171.757 Base-Backbone interact. energy: 0.047 local terms energy: -156.721967 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -609.221147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.221147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.518221 (E_RNA) where: Base-Base interactions energy: -448.544 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.001 local terms energy: -160.973191 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.315 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: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -572.703283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.703283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.115953 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -164.218 Base-Backbone interact. energy: 1.051 local terms energy: -146.026818 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -40.906 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: 55 Temperature: 1.100000 Total energy: -599.925883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.478253 (E_RNA) where: Base-Base interactions energy: -447.154 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.003 local terms energy: -153.321543 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -585.065656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.065656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.553603 (E_RNA) where: Base-Base interactions energy: -433.946 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.078 local terms energy: -151.529985 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -560.678170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.678170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450646 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.936 local terms energy: -139.471521 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -45.686 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -507.972238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.972238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.509348 (E_RNA) where: Base-Base interactions energy: -386.889 where: short stacking energy: -139.991 Base-Backbone interact. energy: 3.814 local terms energy: -126.434582 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -544.914671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.914671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.496137 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.060 local terms energy: -134.047336 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -500.110760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.110760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.001329 (E_RNA) where: Base-Base interactions energy: -369.798 where: short stacking energy: -141.463 Base-Backbone interact. energy: -1.236 local terms energy: -133.968130 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 4.891 (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: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -630.329264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.329264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.535009 (E_RNA) where: Base-Base interactions energy: -461.141 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.001 local terms energy: -169.392828 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -615.879811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.879811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.939219 (E_RNA) where: Base-Base interactions energy: -456.013 where: short stacking energy: -175.937 Base-Backbone interact. energy: -0.000 local terms energy: -159.925484 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -51.346 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: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -612.693695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.693695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.853423 (E_RNA) where: Base-Base interactions energy: -461.643 where: short stacking energy: -173.869 Base-Backbone interact. energy: -0.240 local terms energy: -150.970537 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -568.984020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.859524 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -156.612 Base-Backbone interact. energy: 1.736 local terms energy: -152.634896 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -584.789205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.789205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.303436 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.021 local terms energy: -154.165395 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -593.417372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.581622 (E_RNA) where: Base-Base interactions energy: -446.455 where: short stacking energy: -174.772 Base-Backbone interact. energy: -0.044 local terms energy: -147.082596 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -563.075518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.075518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911836 (E_RNA) where: Base-Base interactions energy: -429.218 where: short stacking energy: -159.111 Base-Backbone interact. energy: -1.420 local terms energy: -133.273196 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -43.514 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: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -512.448551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.448551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.822865 (E_RNA) where: Base-Base interactions energy: -383.108 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.278 local terms energy: -136.436669 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -548.632119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.632119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592751 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -154.895 Base-Backbone interact. energy: 0.322 local terms energy: -138.540456 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -500.342791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.342791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.148148 (E_RNA) where: Base-Base interactions energy: -373.000 where: short stacking energy: -137.525 Base-Backbone interact. energy: 0.179 local terms energy: -131.327210 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -623.377311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.377311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.868257 (E_RNA) where: Base-Base interactions energy: -456.513 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.001 local terms energy: -167.354059 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -48.871 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -613.137446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.137446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.524799 (E_RNA) where: Base-Base interactions energy: -462.051 where: short stacking energy: -176.539 Base-Backbone interact. energy: -0.000 local terms energy: -151.473205 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -613.847240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.847240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.082960 (E_RNA) where: Base-Base interactions energy: -457.660 where: short stacking energy: -179.383 Base-Backbone interact. energy: -0.003 local terms energy: -156.419494 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -596.308651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.308651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.912968 (E_RNA) where: Base-Base interactions energy: -442.812 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.123 local terms energy: -154.236521 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -564.658740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.658740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273500 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -165.799 Base-Backbone interact. energy: 0.301 local terms energy: -136.727014 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -600.915136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.211317 (E_RNA) where: Base-Base interactions energy: -449.832 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.001 local terms energy: -151.378633 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.480 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -562.376983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.376983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.888444 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.979 local terms energy: -148.020890 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -559.799373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.799373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.501050 (E_RNA) where: Base-Base interactions energy: -426.831 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.018 local terms energy: -133.651691 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -41.102 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: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -517.793300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.793300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.572568 (E_RNA) where: Base-Base interactions energy: -391.538 where: short stacking energy: -146.328 Base-Backbone interact. energy: -0.262 local terms energy: -131.772055 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 5.779 (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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -489.985523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.985523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.468024 (E_RNA) where: Base-Base interactions energy: -379.165 where: short stacking energy: -139.459 Base-Backbone interact. energy: 1.071 local terms energy: -114.374186 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -631.041439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.041439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.181187 (E_RNA) where: Base-Base interactions energy: -462.097 where: short stacking energy: -176.157 Base-Backbone interact. energy: -0.000 local terms energy: -169.083524 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -50.145 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -620.327870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.327870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.526105 (E_RNA) where: Base-Base interactions energy: -453.264 where: short stacking energy: -173.633 Base-Backbone interact. energy: -0.000 local terms energy: -167.262125 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.758 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -608.041830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.041830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.171056 (E_RNA) where: Base-Base interactions energy: -459.384 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.674 local terms energy: -148.112303 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -608.456111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.456111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.754108 (E_RNA) where: Base-Base interactions energy: -450.437 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.000 local terms energy: -158.316438 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -599.545299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.545299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.156337 (E_RNA) where: Base-Base interactions energy: -453.830 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.000 local terms energy: -146.326040 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -48.428 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -560.802850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.802850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.226440 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -157.286 Base-Backbone interact. energy: 0.508 local terms energy: -139.672056 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -586.342987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.342987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.783678 (E_RNA) where: Base-Base interactions energy: -442.071 where: short stacking energy: -168.389 Base-Backbone interact. energy: 0.413 local terms energy: -145.125624 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -550.174141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.174141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.280542 (E_RNA) where: Base-Base interactions energy: -427.699 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.084 local terms energy: -122.498387 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -507.023869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.023869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.545930 (E_RNA) where: Base-Base interactions energy: -389.308 where: short stacking energy: -149.218 Base-Backbone interact. energy: 0.555 local terms energy: -120.792297 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 2.522 (S_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: 58 Temperature: 1.350000 Total energy: -523.346089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.346089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.557671 (E_RNA) where: Base-Base interactions energy: -387.014 where: short stacking energy: -146.754 Base-Backbone interact. energy: -1.398 local terms energy: -142.145256 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -616.736908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.736908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.845080 (E_RNA) where: Base-Base interactions energy: -458.426 where: short stacking energy: -176.524 Base-Backbone interact. energy: -0.043 local terms energy: -158.376980 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -609.408483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.408483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.721944 (E_RNA) where: Base-Base interactions energy: -450.518 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.633 local terms energy: -158.570580 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -606.322093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.322093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.393107 (E_RNA) where: Base-Base interactions energy: -453.839 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.788 local terms energy: -151.766111 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -47.209 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: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -614.687335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.687335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.710031 (E_RNA) where: Base-Base interactions energy: -453.348 where: short stacking energy: -175.918 Base-Backbone interact. energy: -0.698 local terms energy: -160.664036 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -605.800536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.800536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.224159 (E_RNA) where: Base-Base interactions energy: -447.689 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.157 local terms energy: -158.377932 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.959 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: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -579.023987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.369497 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.803 local terms energy: -152.290383 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -46.673 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -550.966879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.966879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.945659 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -159.946 Base-Backbone interact. energy: 1.719 local terms energy: -135.649253 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -537.135294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.135294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.605857 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -155.281 Base-Backbone interact. energy: 0.448 local terms energy: -108.827019 where: bonds (distance) C4'-P energy: -8.961 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -498.315543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.315543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.722605 (E_RNA) where: Base-Base interactions energy: -374.697 where: short stacking energy: -136.172 Base-Backbone interact. energy: 0.203 local terms energy: -129.228695 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -520.023449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.023449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.892936 (E_RNA) where: Base-Base interactions energy: -386.777 where: short stacking energy: -142.653 Base-Backbone interact. energy: -0.985 local terms energy: -135.130784 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -618.111726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.111726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.143878 (E_RNA) where: Base-Base interactions energy: -457.195 where: short stacking energy: -174.172 Base-Backbone interact. energy: -0.001 local terms energy: -160.948305 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -619.496516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.496516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.159311 (E_RNA) where: Base-Base interactions energy: -455.061 where: short stacking energy: -178.434 Base-Backbone interact. energy: -0.001 local terms energy: -165.097273 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -48.966 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -610.076628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.076628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.557563 (E_RNA) where: Base-Base interactions energy: -452.315 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.157 local terms energy: -158.085351 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -594.722511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156851 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.001 local terms energy: -156.936046 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -602.970963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.970963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084336 (E_RNA) where: Base-Base interactions energy: -454.135 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.290 local terms energy: -148.660068 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.026 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: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -563.450284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.450284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.249359 (E_RNA) where: Base-Base interactions energy: -424.589 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.222 local terms energy: -139.438024 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -541.466213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.466213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.098108 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -139.715 Base-Backbone interact. energy: 0.037 local terms energy: -150.149433 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -531.078844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.078844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.223761 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -146.783 Base-Backbone interact. energy: 2.154 local terms energy: -126.221619 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -524.277232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.277232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.383521 (E_RNA) where: Base-Base interactions energy: -389.653 where: short stacking energy: -145.591 Base-Backbone interact. energy: -0.386 local terms energy: -138.344267 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -484.624155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.624155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.882217 (E_RNA) where: Base-Base interactions energy: -371.200 where: short stacking energy: -135.588 Base-Backbone interact. energy: -0.196 local terms energy: -116.485912 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -623.325229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.325229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.891109 (E_RNA) where: Base-Base interactions energy: -451.660 where: short stacking energy: -177.707 Base-Backbone interact. energy: -0.157 local terms energy: -172.073880 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -620.176973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.176973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.465867 (E_RNA) where: Base-Base interactions energy: -461.182 where: short stacking energy: -177.641 Base-Backbone interact. energy: -0.787 local terms energy: -158.496542 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -50.794 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -610.020576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.020576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.575275 (E_RNA) where: Base-Base interactions energy: -446.110 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.239 local terms energy: -164.226693 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -606.819321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.819321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.320187 (E_RNA) where: Base-Base interactions energy: -449.184 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.000 local terms energy: -158.135436 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -51.617 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: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -587.428634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.428634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.591174 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.001 local terms energy: -154.976524 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -49.568 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: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -560.794755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.794755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.232525 (E_RNA) where: Base-Base interactions energy: -422.501 where: short stacking energy: -160.653 Base-Backbone interact. energy: 5.180 local terms energy: -143.911896 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -41.045 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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -564.988910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.988910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.510165 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.806 local terms energy: -142.644010 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -42.525 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: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -545.439424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.439424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.855695 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -149.463 Base-Backbone interact. energy: 3.195 local terms energy: -127.639270 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -537.263346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.263346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.603592 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.093 local terms energy: -138.394368 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -497.067338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.067338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.862541 (E_RNA) where: Base-Base interactions energy: -370.265 where: short stacking energy: -135.195 Base-Backbone interact. energy: 1.980 local terms energy: -130.577571 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -622.432755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.432755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.739584 (E_RNA) where: Base-Base interactions energy: -462.064 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.083 local terms energy: -160.592065 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -624.355729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.355729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.557422 (E_RNA) where: Base-Base interactions energy: -451.403 where: short stacking energy: -179.042 Base-Backbone interact. energy: -0.001 local terms energy: -173.417708 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.202 (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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -612.792651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.792651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.087900 (E_RNA) where: Base-Base interactions energy: -455.037 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.001 local terms energy: -158.049887 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -612.444881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.444881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.858213 (E_RNA) where: Base-Base interactions energy: -457.645 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.001 local terms energy: -155.212470 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -560.730104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.730104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.774210 (E_RNA) where: Base-Base interactions energy: -420.493 where: short stacking energy: -156.285 Base-Backbone interact. energy: 2.797 local terms energy: -143.077799 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -39.118 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -588.858644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.858644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.312503 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.123 local terms energy: -152.259394 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -47.035 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: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -568.651723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.651723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.074084 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -158.279 Base-Backbone interact. energy: 1.595 local terms energy: -148.179311 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -43.361 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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -545.783934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.783934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742848 (E_RNA) where: Base-Base interactions energy: -399.093 where: short stacking energy: -150.657 Base-Backbone interact. energy: 3.464 local terms energy: -151.113886 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -529.271759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.271759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.686001 (E_RNA) where: Base-Base interactions energy: -398.312 where: short stacking energy: -148.807 Base-Backbone interact. energy: -0.765 local terms energy: -130.608824 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -43.688 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: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -499.842837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.842837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.982021 (E_RNA) where: Base-Base interactions energy: -378.113 where: short stacking energy: -137.933 Base-Backbone interact. energy: 1.023 local terms energy: -123.892657 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -622.568097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.568097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.599472 (E_RNA) where: Base-Base interactions energy: -463.385 where: short stacking energy: -179.339 Base-Backbone interact. energy: -0.007 local terms energy: -159.207607 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -621.150885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.150885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.474810 (E_RNA) where: Base-Base interactions energy: -458.009 where: short stacking energy: -176.894 Base-Backbone interact. energy: -0.001 local terms energy: -163.464914 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -617.397097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.397097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.565754 (E_RNA) where: Base-Base interactions energy: -455.052 where: short stacking energy: -177.191 Base-Backbone interact. energy: -0.002 local terms energy: -162.511128 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -564.956861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.956861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299630 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -152.161 Base-Backbone interact. energy: 0.581 local terms energy: -143.463732 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -597.363884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.363884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516842 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.002 local terms energy: -155.674778 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -49.736 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: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -578.883101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003557 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -162.016 Base-Backbone interact. energy: 1.293 local terms energy: -142.871153 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -45.391 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: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -572.954916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.954916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.632468 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.002 local terms energy: -148.063677 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -547.858442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.858442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.335116 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.661 local terms energy: -134.444318 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -504.608375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.608375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.434201 (E_RNA) where: Base-Base interactions energy: -385.500 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.361 local terms energy: -124.573267 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -478.075767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.075767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.042759 (E_RNA) where: Base-Base interactions energy: -353.025 where: short stacking energy: -126.584 Base-Backbone interact. energy: -0.017 local terms energy: -128.001345 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -630.925508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.925508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.186885 (E_RNA) where: Base-Base interactions energy: -459.619 where: short stacking energy: -173.956 Base-Backbone interact. energy: -0.003 local terms energy: -171.709209 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -617.110163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.110163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.117423 (E_RNA) where: Base-Base interactions energy: -457.148 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.001 local terms energy: -159.968399 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -619.643063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.643063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.721901 (E_RNA) where: Base-Base interactions energy: -456.416 where: short stacking energy: -175.011 Base-Backbone interact. energy: -0.001 local terms energy: -164.230907 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -573.979538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.979538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.293493 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -157.215 Base-Backbone interact. energy: 2.261 local terms energy: -149.862061 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -579.753697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.753697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.965302 (E_RNA) where: Base-Base interactions energy: -428.017 where: short stacking energy: -161.087 Base-Backbone interact. energy: -1.255 local terms energy: -150.693821 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -595.688980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.688980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.081402 (E_RNA) where: Base-Base interactions energy: -437.719 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.001 local terms energy: -158.361952 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.598 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: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -582.216046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412954 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.001 local terms energy: -151.025263 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -47.772 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: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -535.190228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.190228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.779867 (E_RNA) where: Base-Base interactions energy: -403.407 where: short stacking energy: -146.720 Base-Backbone interact. energy: 0.159 local terms energy: -132.820874 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -560.654738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.654738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.227631 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.380 local terms energy: -131.957419 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -42.212 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: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -456.695202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.695202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.359877 (E_RNA) where: Base-Base interactions energy: -343.304 where: short stacking energy: -134.010 Base-Backbone interact. energy: -0.402 local terms energy: -121.654110 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -622.399598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.399598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.664749 (E_RNA) where: Base-Base interactions energy: -466.820 where: short stacking energy: -176.646 Base-Backbone interact. energy: -0.002 local terms energy: -155.842267 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -618.424092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.424092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.528322 (E_RNA) where: Base-Base interactions energy: -454.953 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.001 local terms energy: -163.575106 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -620.679392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.679392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.135677 (E_RNA) where: Base-Base interactions energy: -460.526 where: short stacking energy: -179.486 Base-Backbone interact. energy: -0.289 local terms energy: -161.142264 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -584.461455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.461455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806603 (E_RNA) where: Base-Base interactions energy: -426.491 where: short stacking energy: -157.323 Base-Backbone interact. energy: -2.337 local terms energy: -155.978586 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -547.833806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.833806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617717 (E_RNA) where: Base-Base interactions energy: -406.785 where: short stacking energy: -138.191 Base-Backbone interact. energy: 0.540 local terms energy: -142.372694 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -39.512 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: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -602.588925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.588925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.974386 (E_RNA) where: Base-Base interactions energy: -449.023 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.000 local terms energy: -153.950886 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -584.544757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.544757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709839 (E_RNA) where: Base-Base interactions energy: -445.279 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.001 local terms energy: -139.430265 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -48.666 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -554.246666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.246666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.085379 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.486 local terms energy: -142.755063 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -540.576777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.576777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.358796 (E_RNA) where: Base-Base interactions energy: -406.761 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.006 local terms energy: -135.312577 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -462.669559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.669559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.528897 (E_RNA) where: Base-Base interactions energy: -347.638 where: short stacking energy: -118.292 Base-Backbone interact. energy: -0.155 local terms energy: -116.736501 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -622.781577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.781577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.806294 (E_RNA) where: Base-Base interactions energy: -462.917 where: short stacking energy: -179.156 Base-Backbone interact. energy: -0.042 local terms energy: -159.846711 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -51.130 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -616.999757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.999757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.234239 (E_RNA) where: Base-Base interactions energy: -461.176 where: short stacking energy: -177.261 Base-Backbone interact. energy: -0.000 local terms energy: -157.275178 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -612.772887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.772887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.875633 (E_RNA) where: Base-Base interactions energy: -452.372 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.445 local terms energy: -160.058785 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -585.525521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.525521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.818708 (E_RNA) where: Base-Base interactions energy: -434.922 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.369 local terms energy: -152.576769 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -610.884463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.884463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.245669 (E_RNA) where: Base-Base interactions energy: -452.493 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.002 local terms energy: -158.750642 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -50.285 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: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -559.491047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.491047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.008179 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -147.133 Base-Backbone interact. energy: 0.502 local terms energy: -146.943070 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -40.087 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -568.224175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.224175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.861631 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.217 local terms energy: -149.193701 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -46.155 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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -556.030266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.030266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813037 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.218 local terms energy: -146.208808 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -551.227254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.894851 (E_RNA) where: Base-Base interactions energy: -410.369 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.123 local terms energy: -144.824340 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -450.155403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.155403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.555362 (E_RNA) where: Base-Base interactions energy: -347.257 where: short stacking energy: -127.399 Base-Backbone interact. energy: 1.075 local terms energy: -116.372750 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 12.400 (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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -630.073867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.073867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.379157 (E_RNA) where: Base-Base interactions energy: -467.228 where: short stacking energy: -178.717 Base-Backbone interact. energy: -0.165 local terms energy: -162.986380 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -51.413 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: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -621.633759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.633759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.810538 (E_RNA) where: Base-Base interactions energy: -459.045 where: short stacking energy: -179.378 Base-Backbone interact. energy: -0.000 local terms energy: -162.764961 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -601.110114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.110114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.197979 (E_RNA) where: Base-Base interactions energy: -450.072 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.042 local terms energy: -151.896699 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -604.141694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.141694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.746069 (E_RNA) where: Base-Base interactions energy: -446.993 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.004 local terms energy: -157.748771 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.583 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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -581.572181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.572181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.733410 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.796 local terms energy: -141.642906 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -576.934301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.934301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348240 (E_RNA) where: Base-Base interactions energy: -431.907 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.278 local terms energy: -145.162619 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -46.521 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: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -539.759614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.759614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.263784 (E_RNA) where: Base-Base interactions energy: -404.322 where: short stacking energy: -152.555 Base-Backbone interact. energy: 6.450 local terms energy: -142.391853 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -564.989484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.989484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.416800 (E_RNA) where: Base-Base interactions energy: -415.781 where: short stacking energy: -156.605 Base-Backbone interact. energy: 0.512 local terms energy: -152.710646 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -549.861013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.860265 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.319 local terms energy: -138.006672 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -446.700435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.700435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.979485 (E_RNA) where: Base-Base interactions energy: -337.140 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.021 local terms energy: -117.818373 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -625.842083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.842083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.093469 (E_RNA) where: Base-Base interactions energy: -463.402 where: short stacking energy: -179.363 Base-Backbone interact. energy: -0.868 local terms energy: -161.823364 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -49.850 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: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -612.833011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.833011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.512558 (E_RNA) where: Base-Base interactions energy: -455.472 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.004 local terms energy: -158.036759 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.267 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: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -619.811160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.811160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.819640 (E_RNA) where: Base-Base interactions energy: -450.899 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.019 local terms energy: -168.902376 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -601.953049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.953049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241805 (E_RNA) where: Base-Base interactions energy: -451.581 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.041 local terms energy: -150.619610 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -589.878788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.878788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.297269 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -164.033 Base-Backbone interact. energy: -1.421 local terms energy: -151.929120 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -574.603686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.603686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.855193 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.280 local terms energy: -141.840426 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -47.015 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: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -565.505874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.505874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.004330 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.008 local terms energy: -147.019850 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -528.561315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.049169 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -147.412 Base-Backbone interact. energy: 5.502 local terms energy: -132.752800 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -530.155692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.155692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.122358 (E_RNA) where: Base-Base interactions energy: -400.963 where: short stacking energy: -144.724 Base-Backbone interact. energy: -0.402 local terms energy: -129.811748 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -455.718381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.718381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.822018 (E_RNA) where: Base-Base interactions energy: -344.840 where: short stacking energy: -127.382 Base-Backbone interact. energy: -1.010 local terms energy: -111.971391 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -623.960243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.960243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.050891 (E_RNA) where: Base-Base interactions energy: -456.343 where: short stacking energy: -180.577 Base-Backbone interact. energy: -0.000 local terms energy: -167.707898 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -617.228125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.228125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.398262 (E_RNA) where: Base-Base interactions energy: -456.634 where: short stacking energy: -174.798 Base-Backbone interact. energy: -0.122 local terms energy: -160.642149 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.953 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -611.641268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.641268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.739406 (E_RNA) where: Base-Base interactions energy: -450.801 where: short stacking energy: -174.521 Base-Backbone interact. energy: -0.009 local terms energy: -160.929166 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -579.642846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.642846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.116529 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.845 local terms energy: -151.239725 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -45.231 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -590.318996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.318996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705424 (E_RNA) where: Base-Base interactions energy: -449.118 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.001 local terms energy: -141.586915 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -45.762 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: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -579.225767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.828652 (E_RNA) where: Base-Base interactions energy: -432.746 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.006 local terms energy: -147.077172 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -47.417 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: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -555.826819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.243560 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.010 local terms energy: -135.082230 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -538.830756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.830756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.181357 (E_RNA) where: Base-Base interactions energy: -406.828 where: short stacking energy: -144.150 Base-Backbone interact. energy: -0.665 local terms energy: -131.688305 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -40.990 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -532.571000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.571000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.977012 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -148.797 Base-Backbone interact. energy: 1.472 local terms energy: -125.201042 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -455.075326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.075326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.977966 (E_RNA) where: Base-Base interactions energy: -343.246 where: short stacking energy: -128.120 Base-Backbone interact. energy: -0.003 local terms energy: -117.728615 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 5.903 (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: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -633.384929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.384929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.410931 (E_RNA) where: Base-Base interactions energy: -461.878 where: short stacking energy: -177.131 Base-Backbone interact. energy: -0.001 local terms energy: -171.930285 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -622.126097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.126097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.368623 (E_RNA) where: Base-Base interactions energy: -462.724 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.210 local terms energy: -159.434926 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -620.006629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.006629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.260389 (E_RNA) where: Base-Base interactions energy: -448.029 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.002 local terms energy: -172.229640 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -589.732340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.732340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.947549 (E_RNA) where: Base-Base interactions energy: -441.029 where: short stacking energy: -166.995 Base-Backbone interact. energy: 0.338 local terms energy: -149.457070 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -582.593427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.593427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.940477 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.002 local terms energy: -142.861837 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -46.835 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: 70 Temperature: 1.150000 Total energy: -589.364975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.726906 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.122 local terms energy: -162.407978 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -49.707 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: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -568.129723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.129723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398332 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.219 local terms energy: -143.704642 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -539.006170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.006170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.740001 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.271 local terms energy: -129.897605 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -481.453669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.453669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.146447 (E_RNA) where: Base-Base interactions energy: -365.454 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.183 local terms energy: -119.509282 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -512.503415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.503415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.456115 (E_RNA) where: Base-Base interactions energy: -388.058 where: short stacking energy: -143.443 Base-Backbone interact. energy: 0.705 local terms energy: -126.103703 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -37.112 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: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -626.005680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.005680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.231747 (E_RNA) where: Base-Base interactions energy: -458.361 where: short stacking energy: -173.586 Base-Backbone interact. energy: -0.328 local terms energy: -167.803879 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -618.615811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.615811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.814980 (E_RNA) where: Base-Base interactions energy: -451.542 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.000 local terms energy: -167.272803 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -618.033357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.033357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.295865 (E_RNA) where: Base-Base interactions energy: -451.854 where: short stacking energy: -173.998 Base-Backbone interact. energy: -0.413 local terms energy: -166.029300 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -596.599212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.599212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214123 (E_RNA) where: Base-Base interactions energy: -449.663 where: short stacking energy: -171.382 Base-Backbone interact. energy: -0.001 local terms energy: -147.550143 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.998 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -576.927832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.212275 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -160.255 Base-Backbone interact. energy: -2.109 local terms energy: -147.264606 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -45.269 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: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -592.511453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.511453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.888131 (E_RNA) where: Base-Base interactions energy: -446.244 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.243 local terms energy: -146.400897 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -50.210 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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -566.515288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.515288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.084291 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.020 local terms energy: -142.610151 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -536.254213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.254213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.956018 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.397 local terms energy: -132.901256 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -518.526965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.526965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.794649 (E_RNA) where: Base-Base interactions energy: -400.485 where: short stacking energy: -144.840 Base-Backbone interact. energy: 1.466 local terms energy: -120.776161 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -38.490 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: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -519.851170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.851170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.172617 (E_RNA) where: Base-Base interactions energy: -392.938 where: short stacking energy: -146.084 Base-Backbone interact. energy: 1.835 local terms energy: -129.069779 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -37.785 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: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -632.841237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.841237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.119737 (E_RNA) where: Base-Base interactions energy: -462.731 where: short stacking energy: -179.618 Base-Backbone interact. energy: -0.042 local terms energy: -170.347470 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -629.197791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.197791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.274178 (E_RNA) where: Base-Base interactions energy: -461.439 where: short stacking energy: -175.381 Base-Backbone interact. energy: -0.043 local terms energy: -169.709946 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -612.015477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.015477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.640777 (E_RNA) where: Base-Base interactions energy: -450.893 where: short stacking energy: -174.459 Base-Backbone interact. energy: -0.001 local terms energy: -161.747606 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -602.269848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.269848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.646064 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.001 local terms energy: -158.280120 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -594.756829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.756829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.894043 (E_RNA) where: Base-Base interactions energy: -446.093 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.002 local terms energy: -148.799191 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -46.830 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: 72 Temperature: 1.150000 Total energy: -575.451974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.451974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.586363 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.425 local terms energy: -147.916074 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -547.479131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.479131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.314312 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.066 local terms energy: -145.307830 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -562.171374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.171374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.763541 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.003 local terms energy: -126.907695 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -537.501213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.501213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.931990 (E_RNA) where: Base-Base interactions energy: -414.968 where: short stacking energy: -152.820 Base-Backbone interact. energy: 4.635 local terms energy: -127.874559 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -514.280952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.280952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.891323 (E_RNA) where: Base-Base interactions energy: -391.519 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.308 local terms energy: -126.065223 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -621.823459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.823459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.095699 (E_RNA) where: Base-Base interactions energy: -454.318 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.002 local terms energy: -167.776565 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.404 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: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -627.790876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.790876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.831148 (E_RNA) where: Base-Base interactions energy: -458.391 where: short stacking energy: -177.070 Base-Backbone interact. energy: -0.000 local terms energy: -169.439775 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -610.371349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.371349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.579500 (E_RNA) where: Base-Base interactions energy: -447.412 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.004 local terms energy: -163.163042 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -606.050233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.050233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.382390 (E_RNA) where: Base-Base interactions energy: -455.735 where: short stacking energy: -173.725 Base-Backbone interact. energy: -0.000 local terms energy: -150.647000 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -596.090277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.090277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.529237 (E_RNA) where: Base-Base interactions energy: -451.169 where: short stacking energy: -175.278 Base-Backbone interact. energy: -0.018 local terms energy: -145.342809 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -49.409 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: 73 Temperature: 1.150000 Total energy: -573.002523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.002523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.264793 (E_RNA) where: Base-Base interactions energy: -425.242 where: short stacking energy: -157.139 Base-Backbone interact. energy: 0.392 local terms energy: -148.414321 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -560.103672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.103672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.622404 (E_RNA) where: Base-Base interactions energy: -419.464 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.064 local terms energy: -141.814267 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -534.603703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.603703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.383206 (E_RNA) where: Base-Base interactions energy: -407.265 where: short stacking energy: -149.288 Base-Backbone interact. energy: 1.295 local terms energy: -129.413226 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -564.979208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.979208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.304824 (E_RNA) where: Base-Base interactions energy: -442.784 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.004 local terms energy: -125.334696 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.818 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -503.857517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.857517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.156761 (E_RNA) where: Base-Base interactions energy: -383.934 where: short stacking energy: -136.441 Base-Backbone interact. energy: 1.305 local terms energy: -123.527614 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -635.007205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.007205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.224087 (E_RNA) where: Base-Base interactions energy: -463.950 where: short stacking energy: -179.220 Base-Backbone interact. energy: -0.413 local terms energy: -170.860591 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.317 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -626.367210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.367210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.487250 (E_RNA) where: Base-Base interactions energy: -468.086 where: short stacking energy: -178.938 Base-Backbone interact. energy: -0.000 local terms energy: -158.400398 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -619.047129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.047129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.181189 (E_RNA) where: Base-Base interactions energy: -458.038 where: short stacking energy: -177.451 Base-Backbone interact. energy: -0.045 local terms energy: -161.952864 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -603.395045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.395045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.147617 (E_RNA) where: Base-Base interactions energy: -448.622 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.002 local terms energy: -156.523316 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -611.093670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.093670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.782076 (E_RNA) where: Base-Base interactions energy: -453.951 where: short stacking energy: -174.870 Base-Backbone interact. energy: -0.126 local terms energy: -157.705358 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -567.198608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.198608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.607028 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -158.517 Base-Backbone interact. energy: -1.246 local terms energy: -149.552119 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -559.896308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.007837 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.010 local terms energy: -136.182757 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -530.601526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.601526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.250049 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -150.028 Base-Backbone interact. energy: 2.127 local terms energy: -129.544763 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -550.859442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.859442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.864523 (E_RNA) where: Base-Base interactions energy: -415.855 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.125 local terms energy: -135.884502 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -47.380 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -507.852531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.852531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.695308 (E_RNA) where: Base-Base interactions energy: -383.466 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.051 local terms energy: -125.178952 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -40.885 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -623.877680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.877680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.926410 (E_RNA) where: Base-Base interactions energy: -452.841 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.280 local terms energy: -170.805900 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -612.278801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.278801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.440008 (E_RNA) where: Base-Base interactions energy: -450.682 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.000 local terms energy: -161.757233 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -50.003 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -620.430984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.430984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.823071 (E_RNA) where: Base-Base interactions energy: -452.102 where: short stacking energy: -178.670 Base-Backbone interact. energy: -0.000 local terms energy: -168.721190 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -52.175 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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -600.892668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.892668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173358 (E_RNA) where: Base-Base interactions energy: -450.049 where: short stacking energy: -173.461 Base-Backbone interact. energy: -0.001 local terms energy: -151.123221 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.066 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: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -593.444036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.811505 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.127 local terms energy: -153.398617 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -47.454 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -566.160721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.160721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.517353 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -163.268 Base-Backbone interact. energy: 0.605 local terms energy: -134.294251 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -575.924993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.924993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.410049 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.269 local terms energy: -147.617327 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -574.295984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.295984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.745241 (E_RNA) where: Base-Base interactions energy: -428.429 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.589 local terms energy: -145.831129 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -528.802047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.802047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.808699 (E_RNA) where: Base-Base interactions energy: -397.715 where: short stacking energy: -148.895 Base-Backbone interact. energy: 2.474 local terms energy: -136.567773 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -522.421730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.421730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.957566 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -152.876 Base-Backbone interact. energy: 0.869 local terms energy: -127.753779 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -618.599089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.599089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.688179 (E_RNA) where: Base-Base interactions energy: -449.999 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.002 local terms energy: -168.687412 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -49.784 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -616.899311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.899311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.034805 (E_RNA) where: Base-Base interactions energy: -452.352 where: short stacking energy: -175.152 Base-Backbone interact. energy: -0.124 local terms energy: -164.558961 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -623.010134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.010134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.242909 (E_RNA) where: Base-Base interactions energy: -467.935 where: short stacking energy: -179.632 Base-Backbone interact. energy: -0.002 local terms energy: -155.305879 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -48.323 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -607.431095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.431095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.559300 (E_RNA) where: Base-Base interactions energy: -457.168 where: short stacking energy: -177.894 Base-Backbone interact. energy: -0.239 local terms energy: -150.153050 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -573.545083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.545083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793790 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.028 local terms energy: -141.701057 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -45.710 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: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -586.660874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.660874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985638 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.001 local terms energy: -149.336121 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -48.992 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: 76 Temperature: 1.200000 Total energy: -558.094129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.094129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.013006 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.919 local terms energy: -142.816281 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -575.386372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.386372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729561 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.000 local terms energy: -141.736695 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -525.186932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.186932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.911071 (E_RNA) where: Base-Base interactions energy: -401.180 where: short stacking energy: -145.935 Base-Backbone interact. energy: 4.150 local terms energy: -128.880450 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -39.718 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: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -522.665302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.665302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.934198 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -150.812 Base-Backbone interact. energy: 1.198 local terms energy: -129.722338 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -625.467264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.467264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.494207 (E_RNA) where: Base-Base interactions energy: -467.442 where: short stacking energy: -179.157 Base-Backbone interact. energy: -0.042 local terms energy: -158.508645 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -617.061917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.061917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.227675 (E_RNA) where: Base-Base interactions energy: -457.721 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.001 local terms energy: -159.505932 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.168 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -618.799228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.799228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.937124 (E_RNA) where: Base-Base interactions energy: -455.712 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.001 local terms energy: -163.224795 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.661 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -588.303028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.303028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.412962 (E_RNA) where: Base-Base interactions energy: -437.309 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.003 local terms energy: -151.101543 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -598.454475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.663632 (E_RNA) where: Base-Base interactions energy: -453.517 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.156 local terms energy: -144.990627 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -602.145690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.145690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.466867 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.211 local terms energy: -161.735272 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.596 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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -571.241426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.241426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621350 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -160.594 Base-Backbone interact. energy: 2.521 local terms energy: -145.452710 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -43.432 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: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -569.788494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.788494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.471671 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.001 local terms energy: -132.812195 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.683 (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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -538.168962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.168962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.911453 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -149.746 Base-Backbone interact. energy: -0.034 local terms energy: -127.801119 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -42.015 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: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -496.047801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.047801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.414203 (E_RNA) where: Base-Base interactions energy: -385.015 where: short stacking energy: -146.261 Base-Backbone interact. energy: 1.523 local terms energy: -115.921641 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 3.366 (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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -621.698223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.698223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.391760 (E_RNA) where: Base-Base interactions energy: -456.523 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.633 local terms energy: -165.236082 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.774 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -614.244253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.244253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.701959 (E_RNA) where: Base-Base interactions energy: -452.603 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.589 local terms energy: -161.547704 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -609.413218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.413218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.684320 (E_RNA) where: Base-Base interactions energy: -467.426 where: short stacking energy: -178.883 Base-Backbone interact. energy: -0.002 local terms energy: -142.256208 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -48.943 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -599.832768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.832768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.188111 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.006 local terms energy: -157.788114 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -599.899524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.899524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.106329 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.047 local terms energy: -157.522376 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -593.954659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.954659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169065 (E_RNA) where: Base-Base interactions energy: -438.802 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.001 local terms energy: -155.365644 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.354 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: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -579.920850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.920850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.671425 (E_RNA) where: Base-Base interactions energy: -422.702 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.850 local terms energy: -157.237527 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -549.350739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.350739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.838756 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -151.742 Base-Backbone interact. energy: -1.154 local terms energy: -141.319368 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -41.147 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: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -543.187075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.187075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.840692 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -150.503 Base-Backbone interact. energy: 2.696 local terms energy: -136.776463 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -37.497 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: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -490.589791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.589791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.051783 (E_RNA) where: Base-Base interactions energy: -375.926 where: short stacking energy: -140.015 Base-Backbone interact. energy: 3.007 local terms energy: -121.132801 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -623.241229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.241229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.741702 (E_RNA) where: Base-Base interactions energy: -459.598 where: short stacking energy: -178.449 Base-Backbone interact. energy: -0.289 local terms energy: -163.854827 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -50.482 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: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -619.604894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.604894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.768960 (E_RNA) where: Base-Base interactions energy: -455.601 where: short stacking energy: -176.504 Base-Backbone interact. energy: -0.039 local terms energy: -164.129631 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -51.521 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -611.083879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.083879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.145920 (E_RNA) where: Base-Base interactions energy: -458.796 where: short stacking energy: -177.132 Base-Backbone interact. energy: -0.035 local terms energy: -152.315279 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -51.243 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -597.319026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.319026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.762938 (E_RNA) where: Base-Base interactions energy: -448.402 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.012 local terms energy: -149.348859 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -601.679199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.211370 (E_RNA) where: Base-Base interactions energy: -437.662 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.001 local terms energy: -164.548173 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.066 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: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -595.818357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.818357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.042780 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.008 local terms energy: -150.970488 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -51.171 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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -590.379548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.920929 (E_RNA) where: Base-Base interactions energy: -446.824 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.007 local terms energy: -144.089410 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -49.275 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: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -537.217608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.986809 (E_RNA) where: Base-Base interactions energy: -394.352 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.953 local terms energy: -142.681438 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -533.193955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.193955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.852677 (E_RNA) where: Base-Base interactions energy: -405.691 where: short stacking energy: -146.667 Base-Backbone interact. energy: -0.838 local terms energy: -127.323507 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -478.550183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.550183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.449026 (E_RNA) where: Base-Base interactions energy: -380.387 where: short stacking energy: -135.753 Base-Backbone interact. energy: -0.124 local terms energy: -99.937352 where: bonds (distance) C4'-P energy: -6.339 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -627.640059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.640059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.942394 (E_RNA) where: Base-Base interactions energy: -463.025 where: short stacking energy: -176.780 Base-Backbone interact. energy: -0.122 local terms energy: -164.795547 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -619.704770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.704770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.394736 (E_RNA) where: Base-Base interactions energy: -460.709 where: short stacking energy: -184.034 Base-Backbone interact. energy: -0.001 local terms energy: -159.719235 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.690 (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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -612.688582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.688582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.883267 (E_RNA) where: Base-Base interactions energy: -448.094 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.003 local terms energy: -164.786766 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -611.558994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.558994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.673933 (E_RNA) where: Base-Base interactions energy: -455.345 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.239 local terms energy: -156.089619 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -603.368065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.730329 (E_RNA) where: Base-Base interactions energy: -445.730 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.001 local terms energy: -158.000000 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -595.497714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.497714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.852171 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.003 local terms energy: -160.822041 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -541.792263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.792263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.991159 (E_RNA) where: Base-Base interactions energy: -409.523 where: short stacking energy: -149.480 Base-Backbone interact. energy: 0.094 local terms energy: -132.562314 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -41.288 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: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -574.202067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.202067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936384 (E_RNA) where: Base-Base interactions energy: -439.185 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.001 local terms energy: -135.750135 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -547.104946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.104946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.679177 (E_RNA) where: Base-Base interactions energy: -412.486 where: short stacking energy: -158.774 Base-Backbone interact. energy: -1.969 local terms energy: -133.224470 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -46.220 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: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -486.710614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.710614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.079492 (E_RNA) where: Base-Base interactions energy: -372.180 where: short stacking energy: -135.978 Base-Backbone interact. energy: -0.321 local terms energy: -118.578051 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -638.563766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.563766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.045022 (E_RNA) where: Base-Base interactions energy: -460.356 where: short stacking energy: -177.870 Base-Backbone interact. energy: -0.000 local terms energy: -178.688582 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -613.789803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.789803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.874030 (E_RNA) where: Base-Base interactions energy: -458.140 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.001 local terms energy: -157.444430 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -609.721503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.721503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.138262 (E_RNA) where: Base-Base interactions energy: -450.373 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.001 local terms energy: -159.763763 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -610.138897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.138897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.335102 (E_RNA) where: Base-Base interactions energy: -447.931 where: short stacking energy: -175.123 Base-Backbone interact. energy: -0.575 local terms energy: -161.828357 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.883 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: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -613.203476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.203476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.366335 (E_RNA) where: Base-Base interactions energy: -456.667 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.290 local terms energy: -156.409527 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -48.407 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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -553.009515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.009515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.367102 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.009 local terms energy: -137.421249 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -577.723695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.723695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.197025 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.047 local terms energy: -144.947080 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -557.969236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.969236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.417601 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -154.367 Base-Backbone interact. energy: 0.275 local terms energy: -138.652050 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -585.246935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.246935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.474210 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.018 local terms energy: -145.090894 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -46.989 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: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -496.251507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.251507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.335515 (E_RNA) where: Base-Base interactions energy: -377.800 where: short stacking energy: -135.442 Base-Backbone interact. energy: 0.265 local terms energy: -122.862771 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -624.136264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.136264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.356894 (E_RNA) where: Base-Base interactions energy: -463.679 where: short stacking energy: -176.253 Base-Backbone interact. energy: -0.002 local terms energy: -160.676436 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -617.214303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.214303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.586855 (E_RNA) where: Base-Base interactions energy: -453.448 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.370 local terms energy: -164.473695 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -614.108228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.108228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.705482 (E_RNA) where: Base-Base interactions energy: -448.159 where: short stacking energy: -177.409 Base-Backbone interact. energy: -0.001 local terms energy: -166.545564 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -49.643 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: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -606.889398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.889398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.199363 (E_RNA) where: Base-Base interactions energy: -444.552 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.010 local terms energy: -162.636432 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -593.970496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.970496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.580925 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.015 local terms energy: -152.103023 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -551.349421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.349421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.721822 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -160.917 Base-Backbone interact. energy: 0.980 local terms energy: -136.234489 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -44.090 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: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -566.986134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.986134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759915 (E_RNA) where: Base-Base interactions energy: -430.892 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.665 local terms energy: -136.203179 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -46.541 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: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -558.470084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875699 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.449 local terms energy: -141.518166 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -496.615094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.615094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.861179 (E_RNA) where: Base-Base interactions energy: -366.351 where: short stacking energy: -136.960 Base-Backbone interact. energy: 0.097 local terms energy: -132.606846 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -37.285 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: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -559.875495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.875495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.422194 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.003 local terms energy: -138.696139 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -50.804 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -626.243458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.243458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.464499 (E_RNA) where: Base-Base interactions energy: -460.374 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.005 local terms energy: -166.085530 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -623.326134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.326134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.520945 (E_RNA) where: Base-Base interactions energy: -460.048 where: short stacking energy: -172.925 Base-Backbone interact. energy: -0.025 local terms energy: -165.009422 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -614.405122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.405122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.667882 (E_RNA) where: Base-Base interactions energy: -459.320 where: short stacking energy: -175.761 Base-Backbone interact. energy: -0.001 local terms energy: -155.347723 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -606.742279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.742279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.125500 (E_RNA) where: Base-Base interactions energy: -445.991 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.001 local terms energy: -161.133568 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.172 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: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -596.177338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.371475 (E_RNA) where: Base-Base interactions energy: -444.998 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.003 local terms energy: -151.370790 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -594.071639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.455865 (E_RNA) where: Base-Base interactions energy: -445.934 where: short stacking energy: -174.178 Base-Backbone interact. energy: -0.000 local terms energy: -148.579198 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -538.472214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.472214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.687113 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.045 local terms energy: -127.303716 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -547.113391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.113391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.466468 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.543 local terms energy: -132.786101 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -511.090844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.090844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.136709 (E_RNA) where: Base-Base interactions energy: -390.097 where: short stacking energy: -149.687 Base-Backbone interact. energy: 1.176 local terms energy: -124.216153 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -561.784993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.206330 (E_RNA) where: Base-Base interactions energy: -435.328 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.240 local terms energy: -126.638306 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -43.094 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: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -620.945896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.945896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.093607 (E_RNA) where: Base-Base interactions energy: -454.387 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.011 local terms energy: -166.696144 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.959 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: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -616.375663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.375663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.892961 (E_RNA) where: Base-Base interactions energy: -447.471 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.672 local terms energy: -168.749495 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -605.173781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.173781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.359574 (E_RNA) where: Base-Base interactions energy: -446.957 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.009 local terms energy: -158.393451 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -604.791852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.791852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.242533 (E_RNA) where: Base-Base interactions energy: -451.179 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.001 local terms energy: -154.062177 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -594.650596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.650596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.799197 (E_RNA) where: Base-Base interactions energy: -437.675 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.051 local terms energy: -157.073419 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -572.950945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.950945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038683 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.043 local terms energy: -140.658635 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -557.188006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.188006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.569607 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.727 local terms energy: -139.875653 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -545.095099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.095099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.242553 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.416 local terms energy: -138.197625 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -44.709 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: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -550.121770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.121770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430651 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.001 local terms energy: -133.722503 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -44.471 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: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -504.632830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.632830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.196967 (E_RNA) where: Base-Base interactions energy: -365.785 where: short stacking energy: -132.396 Base-Backbone interact. energy: 0.743 local terms energy: -140.155163 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -38.148 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: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -627.674558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.674558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.854011 (E_RNA) where: Base-Base interactions energy: -464.921 where: short stacking energy: -178.513 Base-Backbone interact. energy: -0.002 local terms energy: -162.931436 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -616.116503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.116503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.306967 (E_RNA) where: Base-Base interactions energy: -451.122 where: short stacking energy: -176.977 Base-Backbone interact. energy: -0.280 local terms energy: -164.904901 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -608.878634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.878634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.065268 (E_RNA) where: Base-Base interactions energy: -455.316 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.008 local terms energy: -153.741450 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.278 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: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -599.952418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.952418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.059982 (E_RNA) where: Base-Base interactions energy: -453.287 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.239 local terms energy: -146.533587 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -607.765275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.765275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.047926 (E_RNA) where: Base-Base interactions energy: -451.736 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.003 local terms energy: -156.309692 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -569.551385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.551385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.712911 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -158.517 Base-Backbone interact. energy: -1.059 local terms energy: -147.596325 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 1.162 (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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -585.545204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.545204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.245317 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.702 local terms energy: -150.705299 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -578.264443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.264443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648373 (E_RNA) where: Base-Base interactions energy: -424.790 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.156 local terms energy: -153.701949 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -558.067993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.067993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348442 (E_RNA) where: Base-Base interactions energy: -426.899 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.533 local terms energy: -130.916411 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -44.678 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -501.035994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.035994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.937289 (E_RNA) where: Base-Base interactions energy: -377.004 where: short stacking energy: -134.251 Base-Backbone interact. energy: 4.523 local terms energy: -130.456463 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -36.813 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: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -623.379377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.379377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.650152 (E_RNA) where: Base-Base interactions energy: -459.805 where: short stacking energy: -176.855 Base-Backbone interact. energy: -0.488 local terms energy: -163.356569 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -614.942962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.942962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.735188 (E_RNA) where: Base-Base interactions energy: -461.932 where: short stacking energy: -177.344 Base-Backbone interact. energy: -0.238 local terms energy: -153.564821 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -49.633 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: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -613.892788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.892788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.180593 (E_RNA) where: Base-Base interactions energy: -457.531 where: short stacking energy: -178.347 Base-Backbone interact. energy: -0.002 local terms energy: -156.647799 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.469 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: 86 Temperature: 1.050000 Total energy: -600.066702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.066702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.417644 (E_RNA) where: Base-Base interactions energy: -453.286 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.001 local terms energy: -147.130442 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -599.247338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.439656 (E_RNA) where: Base-Base interactions energy: -448.201 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.010 local terms energy: -151.229043 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -562.552200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.552200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.977331 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -166.977 Base-Backbone interact. energy: 0.853 local terms energy: -134.394882 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -577.190091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.190091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.276306 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.001 local terms energy: -152.551993 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -576.203127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.203127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.775430 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.003 local terms energy: -145.026296 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -47.559 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: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -568.576386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.576386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.801657 (E_RNA) where: Base-Base interactions energy: -438.356 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.010 local terms energy: -130.435608 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -45.873 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -527.971449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.971449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.073762 (E_RNA) where: Base-Base interactions energy: -386.175 where: short stacking energy: -142.234 Base-Backbone interact. energy: 0.830 local terms energy: -143.729486 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -622.794565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.794565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.131622 (E_RNA) where: Base-Base interactions energy: -459.164 where: short stacking energy: -177.112 Base-Backbone interact. energy: -0.281 local terms energy: -163.686650 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -49.363 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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -617.906225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.906225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.064495 (E_RNA) where: Base-Base interactions energy: -450.510 where: short stacking energy: -176.781 Base-Backbone interact. energy: -0.001 local terms energy: -167.553209 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -50.289 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -610.126451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.126451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.517248 (E_RNA) where: Base-Base interactions energy: -446.936 where: short stacking energy: -174.467 Base-Backbone interact. energy: -0.001 local terms energy: -163.580623 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.215 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -610.882501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.882501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.154397 (E_RNA) where: Base-Base interactions energy: -454.369 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.001 local terms energy: -156.784733 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -595.418089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.989329 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.010 local terms energy: -150.727815 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -596.834845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.987633 (E_RNA) where: Base-Base interactions energy: -445.241 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.000 local terms energy: -151.745670 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -49.975 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: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -556.833517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.833517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.279997 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.725 local terms energy: -135.763675 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -567.265836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.265836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.449096 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.002 local terms energy: -138.978796 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -47.809 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: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -560.886185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.886185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.303707 (E_RNA) where: Base-Base interactions energy: -421.022 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.495 local terms energy: -139.786809 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -49.296 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: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -505.302497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.302497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.693350 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -144.193 Base-Backbone interact. energy: 4.071 local terms energy: -126.911889 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -620.206855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.206855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.534843 (E_RNA) where: Base-Base interactions energy: -462.952 where: short stacking energy: -179.054 Base-Backbone interact. energy: -0.001 local terms energy: -157.581855 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.858 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: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -614.528670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.528670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.202282 (E_RNA) where: Base-Base interactions energy: -459.101 where: short stacking energy: -175.036 Base-Backbone interact. energy: -0.324 local terms energy: -155.776698 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -50.864 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: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -618.009837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.009837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.056381 (E_RNA) where: Base-Base interactions energy: -461.081 where: short stacking energy: -180.508 Base-Backbone interact. energy: -0.280 local terms energy: -156.695681 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -610.254799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.254799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.463585 (E_RNA) where: Base-Base interactions energy: -456.064 where: short stacking energy: -175.517 Base-Backbone interact. energy: -0.009 local terms energy: -154.390708 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -603.800086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.800086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.058426 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.281 local terms energy: -160.772219 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -586.694664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.065231 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.001 local terms energy: -153.249168 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -593.033585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.033585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215490 (E_RNA) where: Base-Base interactions energy: -443.829 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.006 local terms energy: -149.379973 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -48.332 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: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -554.211362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.211362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.862402 (E_RNA) where: Base-Base interactions energy: -414.754 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.458 local terms energy: -141.463124 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -558.350501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.350501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.805121 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.006 local terms energy: -140.693950 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.962 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -521.130588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.130588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.183927 (E_RNA) where: Base-Base interactions energy: -403.182 where: short stacking energy: -150.563 Base-Backbone interact. energy: 3.849 local terms energy: -122.850626 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -619.226677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.226677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.674642 (E_RNA) where: Base-Base interactions energy: -459.562 where: short stacking energy: -174.056 Base-Backbone interact. energy: -0.172 local terms energy: -159.940104 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -47.690 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: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -609.507711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.507711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.657852 (E_RNA) where: Base-Base interactions energy: -459.482 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.001 local terms energy: -150.174739 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -47.580 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: 89 Temperature: 1.000000 Total energy: -613.794503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.794503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.928045 (E_RNA) where: Base-Base interactions energy: -459.526 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.003 local terms energy: -154.398928 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -49.162 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: 89 Temperature: 1.050000 Total energy: -606.707821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.707821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.879308 (E_RNA) where: Base-Base interactions energy: -458.243 where: short stacking energy: -175.465 Base-Backbone interact. energy: -0.592 local terms energy: -148.807850 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -597.925021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.925021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.342039 (E_RNA) where: Base-Base interactions energy: -442.082 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.074 local terms energy: -156.186695 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -591.016608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.016608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.285513 (E_RNA) where: Base-Base interactions energy: -442.825 where: short stacking energy: -175.238 Base-Backbone interact. energy: -0.001 local terms energy: -148.459956 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -586.954708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.801342 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -175.300 Base-Backbone interact. energy: -0.001 local terms energy: -153.307027 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -47.264 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: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -577.945543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.555084 (E_RNA) where: Base-Base interactions energy: -441.119 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.003 local terms energy: -139.805575 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -544.839944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.839944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.435269 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -160.664 Base-Backbone interact. energy: -1.534 local terms energy: -125.098006 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -519.598341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.598341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.663661 (E_RNA) where: Base-Base interactions energy: -380.629 where: short stacking energy: -132.425 Base-Backbone interact. energy: 2.486 local terms energy: -145.520657 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -623.838083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.838083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.993983 (E_RNA) where: Base-Base interactions energy: -455.949 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.207 local terms energy: -167.838299 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -606.300935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.300935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.527351 (E_RNA) where: Base-Base interactions energy: -444.996 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.002 local terms energy: -161.529552 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -47.957 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: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -602.986140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.986140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.053506 (E_RNA) where: Base-Base interactions energy: -449.161 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.178 local terms energy: -153.713812 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -608.331186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.331186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.695840 (E_RNA) where: Base-Base interactions energy: -452.071 where: short stacking energy: -175.077 Base-Backbone interact. energy: -0.005 local terms energy: -156.619632 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -607.723050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.723050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.878249 (E_RNA) where: Base-Base interactions energy: -456.456 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.001 local terms energy: -151.421219 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.002 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: 90 Temperature: 1.150000 Total energy: -597.386298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.386298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.666854 (E_RNA) where: Base-Base interactions energy: -449.434 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.246 local terms energy: -147.986373 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -592.877716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.877716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246335 (E_RNA) where: Base-Base interactions energy: -445.454 where: short stacking energy: -166.314 Base-Backbone interact. energy: 0.199 local terms energy: -147.991333 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -46.751 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: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -573.068434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.068434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.597999 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.127 local terms energy: -140.174396 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -49.358 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -553.567173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.567173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.753300 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -157.281 Base-Backbone interact. energy: -1.396 local terms energy: -130.906659 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -41.264 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: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -512.247415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.247415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.815529 (E_RNA) where: Base-Base interactions energy: -403.122 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.283 local terms energy: -109.410123 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -39.927 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: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -616.237945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.237945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.429970 (E_RNA) where: Base-Base interactions energy: -463.558 where: short stacking energy: -176.974 Base-Backbone interact. energy: -0.578 local terms energy: -152.293062 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -51.192 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -620.215211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.215211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.693834 (E_RNA) where: Base-Base interactions energy: -458.561 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.122 local terms energy: -162.010548 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -50.234 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -603.119818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.119818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.336200 (E_RNA) where: Base-Base interactions energy: -444.535 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.001 local terms energy: -159.503428 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.216 (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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -608.026191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.026191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.260779 (E_RNA) where: Base-Base interactions energy: -449.811 where: short stacking energy: -172.915 Base-Backbone interact. energy: 0.012 local terms energy: -158.461006 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.991 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -599.690839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.690839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.176787 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.295 local terms energy: -158.427483 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -49.063 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: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -594.631715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.669953 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.000 local terms energy: -159.872059 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -46.123 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -585.694183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.694183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.990467 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.161 local terms energy: -147.582706 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -45.964 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -551.183295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.183295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.467033 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.629 local terms energy: -131.606800 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -43.977 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: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -560.376018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.376018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.691134 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.014 local terms energy: -149.678758 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -49.155 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -506.571535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.571535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.627730 (E_RNA) where: Base-Base interactions energy: -379.081 where: short stacking energy: -138.901 Base-Backbone interact. energy: 1.287 local terms energy: -129.834511 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -627.488294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.488294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.781662 (E_RNA) where: Base-Base interactions energy: -460.786 where: short stacking energy: -178.018 Base-Backbone interact. energy: -0.122 local terms energy: -166.873728 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -625.961800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.961800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.256862 (E_RNA) where: Base-Base interactions energy: -466.837 where: short stacking energy: -183.763 Base-Backbone interact. energy: -0.001 local terms energy: -159.419257 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -612.420721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.420721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.637869 (E_RNA) where: Base-Base interactions energy: -451.730 where: short stacking energy: -176.018 Base-Backbone interact. energy: -0.000 local terms energy: -160.907041 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -609.068575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.068575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.220753 (E_RNA) where: Base-Base interactions energy: -452.016 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.041 local terms energy: -157.164093 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -22.616 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: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -602.385338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.385338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.657652 (E_RNA) where: Base-Base interactions energy: -441.351 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.041 local terms energy: -161.265816 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -588.667829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.667829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850245 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -167.093 Base-Backbone interact. energy: -1.063 local terms energy: -144.412848 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -49.385 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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -590.358695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.358695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.867642 (E_RNA) where: Base-Base interactions energy: -439.150 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.002 local terms energy: -151.716188 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -547.623756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.623756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.268731 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.367 local terms energy: -133.530978 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -529.238200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.238200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.886831 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -136.823 Base-Backbone interact. energy: 1.546 local terms energy: -135.708734 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -563.355427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.355427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.034373 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -156.454 Base-Backbone interact. energy: 1.642 local terms energy: -143.320967 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.623 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: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -624.970148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.970148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.022453 (E_RNA) where: Base-Base interactions energy: -461.923 where: short stacking energy: -178.062 Base-Backbone interact. energy: -0.045 local terms energy: -163.055012 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -621.249590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.249590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.367443 (E_RNA) where: Base-Base interactions energy: -458.011 where: short stacking energy: -175.810 Base-Backbone interact. energy: -0.395 local terms energy: -163.943927 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -609.718453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.718453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.833975 (E_RNA) where: Base-Base interactions energy: -446.413 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.001 local terms energy: -163.420017 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -50.732 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: 93 Temperature: 1.050000 Total energy: -599.710179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.710179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.712418 (E_RNA) where: Base-Base interactions energy: -451.249 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.007 local terms energy: -149.006744 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -603.442264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.442264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.683443 (E_RNA) where: Base-Base interactions energy: -452.819 where: short stacking energy: -174.607 Base-Backbone interact. energy: -0.006 local terms energy: -150.857740 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.171 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -597.290333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.290333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.531648 (E_RNA) where: Base-Base interactions energy: -444.457 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.009 local terms energy: -153.066065 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.440 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: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -574.843767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.843767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.439081 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.011 local terms energy: -145.353300 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -45.360 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -538.680350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.680350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.346229 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -148.885 Base-Backbone interact. energy: 3.294 local terms energy: -127.245917 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -540.356113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.356113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.804850 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -155.443 Base-Backbone interact. energy: 1.896 local terms energy: -137.553345 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -568.964735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.964735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539593 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.004 local terms energy: -139.821071 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -627.698330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.698330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.061902 (E_RNA) where: Base-Base interactions energy: -454.536 where: short stacking energy: -177.306 Base-Backbone interact. energy: -0.003 local terms energy: -173.523126 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -52.503 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -615.772753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.772753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.167561 (E_RNA) where: Base-Base interactions energy: -457.404 where: short stacking energy: -176.719 Base-Backbone interact. energy: -0.000 local terms energy: -158.762876 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -613.216195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.216195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.413909 (E_RNA) where: Base-Base interactions energy: -450.825 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.000 local terms energy: -162.588767 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -607.213334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.213334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.889160 (E_RNA) where: Base-Base interactions energy: -447.257 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.108 local terms energy: -160.524129 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.283 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: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -600.420347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.420347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.024736 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.000 local terms energy: -157.418557 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -50.777 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: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -587.291125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.291125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.135869 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.125 local terms energy: -154.221232 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -48.881 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: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -549.597206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.597206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.978131 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.289 local terms energy: -131.465489 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -40.323 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: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -573.194837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.194837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.215969 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.000 local terms energy: -142.667978 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -566.519587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.519587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.626707 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.001 local terms energy: -140.760534 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -545.410882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.410882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.756717 (E_RNA) where: Base-Base interactions energy: -412.988 where: short stacking energy: -155.694 Base-Backbone interact. energy: -1.292 local terms energy: -135.913330 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -633.073718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.073718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.179484 (E_RNA) where: Base-Base interactions energy: -462.801 where: short stacking energy: -179.769 Base-Backbone interact. energy: -0.042 local terms energy: -170.600146 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -628.689119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.689119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.835145 (E_RNA) where: Base-Base interactions energy: -464.686 where: short stacking energy: -178.350 Base-Backbone interact. energy: -0.002 local terms energy: -164.146395 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -618.807160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.807160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.103891 (E_RNA) where: Base-Base interactions energy: -451.391 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.001 local terms energy: -167.711698 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -611.325950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.325950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.013704 (E_RNA) where: Base-Base interactions energy: -457.746 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.008 local terms energy: -154.259304 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -610.569893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.569893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.834640 (E_RNA) where: Base-Base interactions energy: -452.721 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.008 local terms energy: -158.246996 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -603.419921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.419921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.692392 (E_RNA) where: Base-Base interactions energy: -451.810 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.291 local terms energy: -151.591100 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -48.438 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: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -541.880277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.880277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.452635 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -151.695 Base-Backbone interact. energy: 7.795 local terms energy: -145.770248 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -586.319619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.319619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393501 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.002 local terms energy: -151.143137 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -552.360687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.360687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.177244 (E_RNA) where: Base-Base interactions energy: -406.918 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.002 local terms energy: -146.332771 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -527.795993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.795993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.322334 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -147.194 Base-Backbone interact. energy: -0.317 local terms energy: -124.368395 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -623.345118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.345118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.524787 (E_RNA) where: Base-Base interactions energy: -453.320 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.001 local terms energy: -170.203771 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.405 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: 96 Temperature: 0.950000 Total energy: -623.756542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.756542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.024447 (E_RNA) where: Base-Base interactions energy: -455.409 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.001 local terms energy: -168.613793 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -614.497681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.497681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.789564 (E_RNA) where: Base-Base interactions energy: -463.359 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.000 local terms energy: -151.430286 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -611.671605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.671605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.945127 (E_RNA) where: Base-Base interactions energy: -456.126 where: short stacking energy: -177.632 Base-Backbone interact. energy: -0.002 local terms energy: -155.817033 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -51.685 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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -594.082632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.082632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.218905 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.023 local terms energy: -153.651971 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -50.413 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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -573.624557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.624557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.970824 (E_RNA) where: Base-Base interactions energy: -421.531 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.001 local terms energy: -152.439642 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -49.362 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: 96 Temperature: 1.200000 Total energy: -596.339434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.339434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.571251 (E_RNA) where: Base-Base interactions energy: -446.592 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.016 local terms energy: -149.963875 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -541.720079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.720079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.204514 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -151.677 Base-Backbone interact. energy: 2.960 local terms energy: -131.139606 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -41.934 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: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -549.223053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.223053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.891330 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.015 local terms energy: -128.375924 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -539.647857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.647857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.095167 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -151.387 Base-Backbone interact. energy: -0.037 local terms energy: -136.194154 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -629.752148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.752148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.797795 (E_RNA) where: Base-Base interactions energy: -469.355 where: short stacking energy: -179.710 Base-Backbone interact. energy: -0.053 local terms energy: -160.610225 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -616.290354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.290354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.504429 (E_RNA) where: Base-Base interactions energy: -454.729 where: short stacking energy: -174.660 Base-Backbone interact. energy: -0.139 local terms energy: -161.636423 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.524 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: 97 Temperature: 1.000000 Total energy: -614.949923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.949923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.048646 (E_RNA) where: Base-Base interactions energy: -457.143 where: short stacking energy: -176.376 Base-Backbone interact. energy: -0.534 local terms energy: -157.371363 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -605.362434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.362434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.715837 (E_RNA) where: Base-Base interactions energy: -448.199 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.009 local terms energy: -157.507785 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -596.754941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.754941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.853510 (E_RNA) where: Base-Base interactions energy: -448.763 where: short stacking energy: -178.537 Base-Backbone interact. energy: -0.001 local terms energy: -148.089875 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -578.809052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.809052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.300968 (E_RNA) where: Base-Base interactions energy: -425.200 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.645 local terms energy: -154.401672 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -578.105857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.105857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233296 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.350 local terms energy: -148.348079 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -48.899 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: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -553.270182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.270182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.899728 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.009 local terms energy: -135.198291 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -533.935063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.935063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.628462 (E_RNA) where: Base-Base interactions energy: -414.730 where: short stacking energy: -151.917 Base-Backbone interact. energy: 1.947 local terms energy: -121.845293 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -39.072 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: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -533.107760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.107760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.791910 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.201 local terms energy: -125.815413 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -623.612738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.612738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.903460 (E_RNA) where: Base-Base interactions energy: -456.132 where: short stacking energy: -177.822 Base-Backbone interact. energy: -0.012 local terms energy: -167.759091 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -619.883403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.883403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.027653 (E_RNA) where: Base-Base interactions energy: -465.708 where: short stacking energy: -177.951 Base-Backbone interact. energy: -0.122 local terms energy: -154.197609 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.856 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -609.523968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.523968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.649741 (E_RNA) where: Base-Base interactions energy: -454.336 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.001 local terms energy: -155.312711 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -605.261918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.261918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.791352 (E_RNA) where: Base-Base interactions energy: -452.390 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.009 local terms energy: -153.392240 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.273 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: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -595.740945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370494 (E_RNA) where: Base-Base interactions energy: -443.420 where: short stacking energy: -178.632 Base-Backbone interact. energy: -0.041 local terms energy: -156.870561 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.962 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -601.145095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.145095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.341511 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.001 local terms energy: -158.211887 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -48.908 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: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -557.152857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.152857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.379209 (E_RNA) where: Base-Base interactions energy: -423.414 where: short stacking energy: -155.973 Base-Backbone interact. energy: 2.753 local terms energy: -136.718197 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -577.822672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.822672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.489385 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.002 local terms energy: -150.186176 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -45.825 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: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -527.126245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.126245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.928602 (E_RNA) where: Base-Base interactions energy: -406.937 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.320 local terms energy: -123.460300 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -514.019695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.019695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.244611 (E_RNA) where: Base-Base interactions energy: -379.227 where: short stacking energy: -139.032 Base-Backbone interact. energy: 2.016 local terms energy: -138.033766 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -628.212546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.212546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.468015 (E_RNA) where: Base-Base interactions energy: -464.258 where: short stacking energy: -177.459 Base-Backbone interact. energy: -0.000 local terms energy: -164.209459 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -615.126997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.126997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.424776 (E_RNA) where: Base-Base interactions energy: -447.301 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.001 local terms energy: -168.122547 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -613.436943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.436943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.686672 (E_RNA) where: Base-Base interactions energy: -451.168 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.002 local terms energy: -162.516798 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -599.987443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.987443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812055 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.002 local terms energy: -166.973153 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -589.617287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.617287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.134843 (E_RNA) where: Base-Base interactions energy: -439.505 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.044 local terms energy: -150.750022 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -564.719075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.719075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.025342 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -164.502 Base-Backbone interact. energy: 0.426 local terms energy: -136.870025 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -41.865 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: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -590.611217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.611217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.091042 (E_RNA) where: Base-Base interactions energy: -444.716 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.281 local terms energy: -146.093983 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.405 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -589.112861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.420519 (E_RNA) where: Base-Base interactions energy: -442.087 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.022 local terms energy: -147.311259 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -48.382 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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -546.055835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.055835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.812543 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.035 local terms energy: -140.389830 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -518.119324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.119324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.513158 (E_RNA) where: Base-Base interactions energy: -392.270 where: short stacking energy: -142.828 Base-Backbone interact. energy: 3.138 local terms energy: -129.381348 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -40.667 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -628.521160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.521160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.667422 (E_RNA) where: Base-Base interactions energy: -459.655 where: short stacking energy: -173.883 Base-Backbone interact. energy: -0.074 local terms energy: -168.938163 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -619.303289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.303289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.426863 (E_RNA) where: Base-Base interactions energy: -461.489 where: short stacking energy: -177.059 Base-Backbone interact. energy: -0.001 local terms energy: -157.936989 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -51.227 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -617.387525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.387525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.689453 (E_RNA) where: Base-Base interactions energy: -451.952 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.323 local terms energy: -166.598092 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -596.245411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.245411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.544086 (E_RNA) where: Base-Base interactions energy: -448.913 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.002 local terms energy: -147.628815 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -607.332443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.332443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.677142 (E_RNA) where: Base-Base interactions energy: -443.242 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.001 local terms energy: -164.434642 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -572.970925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.970925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183771 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.096 local terms energy: -134.928429 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -45.810 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: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -591.128688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.128688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240164 (E_RNA) where: Base-Base interactions energy: -440.826 where: short stacking energy: -166.888 Base-Backbone interact. energy: 0.673 local terms energy: -151.087514 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -586.948857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.948857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.155277 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.488 local terms energy: -148.342453 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -50.365 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: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -551.016174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.016174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.449830 (E_RNA) where: Base-Base interactions energy: -418.161 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.274 local terms energy: -133.015196 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -45.136 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: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -501.088159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.088159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.083999 (E_RNA) where: Base-Base interactions energy: -382.896 where: short stacking energy: -149.749 Base-Backbone interact. energy: -0.441 local terms energy: -121.747965 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -615.420701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.420701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.953062 (E_RNA) where: Base-Base interactions energy: -446.166 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.002 local terms energy: -169.784357 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -626.430462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.430462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.133555 (E_RNA) where: Base-Base interactions energy: -458.289 where: short stacking energy: -178.571 Base-Backbone interact. energy: 0.241 local terms energy: -169.813779 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -613.594125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.594125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.889444 (E_RNA) where: Base-Base interactions energy: -453.042 where: short stacking energy: -173.600 Base-Backbone interact. energy: -0.001 local terms energy: -160.890772 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -603.322205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.322205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.570619 (E_RNA) where: Base-Base interactions energy: -445.610 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.000 local terms energy: -158.353827 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -599.881328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.881328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.195900 (E_RNA) where: Base-Base interactions energy: -443.865 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.000 local terms energy: -156.330722 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -600.352154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.352154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.601822 (E_RNA) where: Base-Base interactions energy: -442.590 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.414 local terms energy: -157.598604 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -49.353 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: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -568.130245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.130245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.302047 (E_RNA) where: Base-Base interactions energy: -425.669 where: short stacking energy: -159.354 Base-Backbone interact. energy: 0.492 local terms energy: -143.124738 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -45.471 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: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -572.002523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.002523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.266843 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.044 local terms energy: -152.177638 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.828 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -547.564749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.564749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.658699 (E_RNA) where: Base-Base interactions energy: -399.964 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.178 local terms energy: -148.516855 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -507.277532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.277532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.179885 (E_RNA) where: Base-Base interactions energy: -370.068 where: short stacking energy: -141.378 Base-Backbone interact. energy: 0.273 local terms energy: -139.384820 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -623.282691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.282691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.346267 (E_RNA) where: Base-Base interactions energy: -456.308 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.002 local terms energy: -167.523904 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -616.491990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.491990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.227644 (E_RNA) where: Base-Base interactions energy: -459.372 where: short stacking energy: -179.984 Base-Backbone interact. energy: -0.002 local terms energy: -157.854057 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.074 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: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -604.628745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.628745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.104273 (E_RNA) where: Base-Base interactions energy: -448.940 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.128 local terms energy: -156.516401 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -603.086611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.086611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.758940 (E_RNA) where: Base-Base interactions energy: -450.905 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.284 local terms energy: -152.569502 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -595.491901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.491901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.598199 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.036 local terms energy: -151.653976 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -582.581287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.581287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.748277 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.001 local terms energy: -146.179612 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -46.425 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: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -575.167838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.167838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.513463 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.001 local terms energy: -143.679242 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -45.632 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -567.176705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.176705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.244874 (E_RNA) where: Base-Base interactions energy: -425.722 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.292 local terms energy: -142.231385 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -46.203 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -549.625374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.625374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.687322 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -158.342 Base-Backbone interact. energy: 0.305 local terms energy: -136.572267 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -49.142 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -507.356060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.356060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.334910 (E_RNA) where: Base-Base interactions energy: -370.653 where: short stacking energy: -135.377 Base-Backbone interact. energy: -0.104 local terms energy: -137.723503 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.979 (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: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -627.492943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.492943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.842360 (E_RNA) where: Base-Base interactions energy: -463.502 where: short stacking energy: -180.433 Base-Backbone interact. energy: -0.238 local terms energy: -164.135199 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.349 (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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -616.413520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.413520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.564440 (E_RNA) where: Base-Base interactions energy: -454.916 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.032 local terms energy: -161.615933 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -610.772021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.772021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.903243 (E_RNA) where: Base-Base interactions energy: -451.818 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.500 local terms energy: -158.585116 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -593.022080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.022080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.442550 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.001 local terms energy: -152.078989 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -588.355472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.699405 (E_RNA) where: Base-Base interactions energy: -442.809 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.002 local terms energy: -145.888347 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -594.063663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.572871 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.496 local terms energy: -154.599893 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -580.622852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.622852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.925776 (E_RNA) where: Base-Base interactions energy: -433.776 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.170 local terms energy: -146.979127 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.657 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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -554.485179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.485179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.945894 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.042 local terms energy: -137.922178 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -557.026580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.026580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.745119 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.013 local terms energy: -132.049216 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -50.399 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -511.439430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.439430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.851687 (E_RNA) where: Base-Base interactions energy: -389.902 where: short stacking energy: -144.335 Base-Backbone interact. energy: 2.131 local terms energy: -126.080741 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -629.590437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.590437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.819321 (E_RNA) where: Base-Base interactions energy: -457.883 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.173 local terms energy: -171.763693 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -49.242 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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -615.789847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.789847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.066967 (E_RNA) where: Base-Base interactions energy: -456.193 where: short stacking energy: -174.265 Base-Backbone interact. energy: -0.292 local terms energy: -159.581677 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -614.159950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.159950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.482063 (E_RNA) where: Base-Base interactions energy: -447.999 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.001 local terms energy: -166.481790 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -592.108207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.108207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.545398 (E_RNA) where: Base-Base interactions energy: -442.619 where: short stacking energy: -166.144 Base-Backbone interact. energy: -1.007 local terms energy: -148.919723 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -601.843643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.843643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.261200 (E_RNA) where: Base-Base interactions energy: -448.017 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.007 local terms energy: -154.237340 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -586.023620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.023620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.465435 (E_RNA) where: Base-Base interactions energy: -442.204 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.050 local terms energy: -144.212207 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.655 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: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -588.161650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.161650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.508924 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.001 local terms energy: -155.795405 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -559.219539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.386102 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.350 local terms energy: -130.732517 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -47.514 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -565.854570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.854570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.221742 (E_RNA) where: Base-Base interactions energy: -425.134 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.081 local terms energy: -141.006305 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -47.713 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: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -521.789330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.789330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.263417 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -144.480 Base-Backbone interact. energy: 1.195 local terms energy: -125.043490 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -40.913 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: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -628.833348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.833348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.065176 (E_RNA) where: Base-Base interactions energy: -460.991 where: short stacking energy: -175.580 Base-Backbone interact. energy: -0.000 local terms energy: -168.073953 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -47.917 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -626.416421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.416421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.753058 (E_RNA) where: Base-Base interactions energy: -455.826 where: short stacking energy: -176.344 Base-Backbone interact. energy: -0.002 local terms energy: -170.925633 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -49.313 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -609.778735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.778735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.814890 (E_RNA) where: Base-Base interactions energy: -451.542 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.006 local terms energy: -158.266876 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -613.685816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.685816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.897940 (E_RNA) where: Base-Base interactions energy: -461.750 where: short stacking energy: -176.600 Base-Backbone interact. energy: -0.280 local terms energy: -151.867949 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -588.295456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.663174 (E_RNA) where: Base-Base interactions energy: -444.845 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.045 local terms energy: -143.772747 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -45.490 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: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -615.475672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.475672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.789635 (E_RNA) where: Base-Base interactions energy: -451.658 where: short stacking energy: -174.110 Base-Backbone interact. energy: -0.575 local terms energy: -163.555703 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -586.763009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.763009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.866876 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.042 local terms energy: -150.796845 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -573.502481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.502481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023311 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.202 local terms energy: -146.184546 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -47.757 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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -573.309756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.309756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788574 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.280 local terms energy: -150.389401 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -46.632 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: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -508.039554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.039554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.171343 (E_RNA) where: Base-Base interactions energy: -376.640 where: short stacking energy: -137.048 Base-Backbone interact. energy: -0.716 local terms energy: -132.815581 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -631.024349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.024349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.152315 (E_RNA) where: Base-Base interactions energy: -460.342 where: short stacking energy: -178.729 Base-Backbone interact. energy: -0.123 local terms energy: -170.687483 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -614.350395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.350395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.744914 (E_RNA) where: Base-Base interactions energy: -456.649 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.003 local terms energy: -158.093050 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -611.299817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.299817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.570665 (E_RNA) where: Base-Base interactions energy: -450.425 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.000 local terms energy: -161.145369 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -48.216 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: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -600.824805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.824805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.951140 (E_RNA) where: Base-Base interactions energy: -461.131 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.156 local terms energy: -139.663448 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -48.198 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -603.328932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.328932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.711836 (E_RNA) where: Base-Base interactions energy: -445.753 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.004 local terms energy: -157.954087 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -45.716 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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -597.505202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.505202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.258828 (E_RNA) where: Base-Base interactions energy: -445.978 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.211 local terms energy: -152.069748 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -599.066285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.241855 (E_RNA) where: Base-Base interactions energy: -447.348 where: short stacking energy: -174.273 Base-Backbone interact. energy: -0.290 local terms energy: -151.772600 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -572.612552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.612552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.272924 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.172 local terms energy: -152.166325 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -514.201181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.201181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.042082 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.506 local terms energy: -134.175503 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -550.901052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.901052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.870582 (E_RNA) where: Base-Base interactions energy: -410.156 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.015 local terms energy: -141.699938 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -624.649548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.649548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.651431 (E_RNA) where: Base-Base interactions energy: -465.478 where: short stacking energy: -179.345 Base-Backbone interact. energy: -0.001 local terms energy: -159.172163 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -51.138 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: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -629.425494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.425494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.654838 (E_RNA) where: Base-Base interactions energy: -456.658 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.001 local terms energy: -172.995874 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -48.724 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -609.628155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.628155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.714214 (E_RNA) where: Base-Base interactions energy: -449.271 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.696 local terms energy: -159.747077 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -607.168965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.168965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.454232 (E_RNA) where: Base-Base interactions energy: -450.011 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.211 local terms energy: -157.231254 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -593.994692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.994692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.351365 (E_RNA) where: Base-Base interactions energy: -446.401 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.001 local terms energy: -147.949420 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -48.873 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: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -601.295176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.295176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.692986 (E_RNA) where: Base-Base interactions energy: -447.729 where: short stacking energy: -176.658 Base-Backbone interact. energy: -0.001 local terms energy: -153.963827 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -589.078699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.078699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193059 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.000 local terms energy: -151.238682 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -48.566 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: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -565.135912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.135912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075829 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.153 local terms energy: -137.609731 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -525.637763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.637763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.748150 (E_RNA) where: Base-Base interactions energy: -399.734 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.522 local terms energy: -127.676379 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -554.787957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.787957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.136726 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.046 local terms energy: -136.968220 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -47.016 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -626.873629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.873629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.462353 (E_RNA) where: Base-Base interactions energy: -466.337 where: short stacking energy: -180.740 Base-Backbone interact. energy: 2.968 local terms energy: -164.094032 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -52.322 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: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -630.895467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.895467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.271964 (E_RNA) where: Base-Base interactions energy: -455.894 where: short stacking energy: -175.313 Base-Backbone interact. energy: -0.124 local terms energy: -175.254059 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -613.864449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.864449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.144766 (E_RNA) where: Base-Base interactions energy: -450.027 where: short stacking energy: -173.464 Base-Backbone interact. energy: -0.323 local terms energy: -163.794686 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.506 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: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -608.970497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.970497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.242812 (E_RNA) where: Base-Base interactions energy: -447.319 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.279 local terms energy: -161.644012 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -593.063203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.063203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.400436 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -175.713 Base-Backbone interact. energy: -0.168 local terms energy: -145.905120 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -46.947 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: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -582.246551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.246551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.610536 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.123 local terms energy: -148.791808 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.364 (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: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -587.497686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828519 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.289 local terms energy: -155.094686 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -585.914226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.914226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177904 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.002 local terms energy: -151.563393 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.989 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: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -554.571859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.571859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.287535 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.281 local terms energy: -133.759863 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -527.516992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.516992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.140232 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.645 local terms energy: -127.083667 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -629.607473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.607473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.992417 (E_RNA) where: Base-Base interactions energy: -463.912 where: short stacking energy: -175.670 Base-Backbone interact. energy: 0.063 local terms energy: -166.143717 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -624.064741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.064741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.473958 (E_RNA) where: Base-Base interactions energy: -452.420 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.282 local terms energy: -171.771470 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -616.276861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.276861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.559376 (E_RNA) where: Base-Base interactions energy: -451.521 where: short stacking energy: -177.143 Base-Backbone interact. energy: -0.002 local terms energy: -165.037015 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -51.729 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: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -606.145937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.145937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312010 (E_RNA) where: Base-Base interactions energy: -453.255 where: short stacking energy: -175.249 Base-Backbone interact. energy: -0.697 local terms energy: -152.360390 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -601.168230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.168230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.358539 (E_RNA) where: Base-Base interactions energy: -450.267 where: short stacking energy: -177.684 Base-Backbone interact. energy: -0.240 local terms energy: -150.851648 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -50.394 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -590.127815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.273346 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.001 local terms energy: -156.175162 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.589 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: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -582.234288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.234288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.794685 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.005 local terms energy: -148.596838 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -568.060814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.060814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.631129 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.243 local terms energy: -137.769631 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -46.058 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -571.495958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.495958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.516804 (E_RNA) where: Base-Base interactions energy: -433.585 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.041 local terms energy: -137.890675 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -47.260 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: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -518.310791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.310791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.894386 (E_RNA) where: Base-Base interactions energy: -385.629 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.805 local terms energy: -136.460161 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -626.037269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.037269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.411417 (E_RNA) where: Base-Base interactions energy: -464.081 where: short stacking energy: -182.278 Base-Backbone interact. energy: -0.289 local terms energy: -162.040636 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -612.751838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.751838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.935224 (E_RNA) where: Base-Base interactions energy: -452.673 where: short stacking energy: -171.227 Base-Backbone interact. energy: 0.459 local terms energy: -160.721684 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -47.663 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: 110 Temperature: 1.000000 Total energy: -613.481744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.481744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.947261 (E_RNA) where: Base-Base interactions energy: -454.599 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.004 local terms energy: -159.343645 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -597.114110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.461587 (E_RNA) where: Base-Base interactions energy: -449.614 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.411 local terms energy: -147.436173 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -596.340845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.340845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.567440 (E_RNA) where: Base-Base interactions energy: -460.036 where: short stacking energy: -178.375 Base-Backbone interact. energy: -0.577 local terms energy: -135.954495 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -590.151637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.151637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.488609 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.631 local terms energy: -151.094418 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -48.520 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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -598.193212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.193212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664755 (E_RNA) where: Base-Base interactions energy: -446.206 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.001 local terms energy: -152.458186 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -48.176 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: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -576.340435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.340435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.614974 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.003 local terms energy: -143.246732 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -563.750894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.750894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.120850 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.304 local terms energy: -136.993627 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -46.550 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -516.484631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.484631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.331424 (E_RNA) where: Base-Base interactions energy: -396.868 where: short stacking energy: -143.734 Base-Backbone interact. energy: 3.487 local terms energy: -124.950141 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -633.286748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.286748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.593174 (E_RNA) where: Base-Base interactions energy: -464.241 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.000 local terms energy: -169.352141 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -620.742585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.742585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.981489 (E_RNA) where: Base-Base interactions energy: -458.971 where: short stacking energy: -177.883 Base-Backbone interact. energy: -0.160 local terms energy: -161.850433 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -616.205280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.205280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.363544 (E_RNA) where: Base-Base interactions energy: -455.780 where: short stacking energy: -180.336 Base-Backbone interact. energy: -0.217 local terms energy: -160.366591 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -52.691 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: 111 Temperature: 1.050000 Total energy: -600.774896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.774896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.054871 (E_RNA) where: Base-Base interactions energy: -453.629 where: short stacking energy: -174.662 Base-Backbone interact. energy: -0.157 local terms energy: -147.269374 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -609.694478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.694478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.785884 (E_RNA) where: Base-Base interactions energy: -452.896 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.001 local terms energy: -156.889296 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.208 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: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -598.089893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.089893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.567994 (E_RNA) where: Base-Base interactions energy: -443.721 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.248 local terms energy: -154.598952 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.489 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -575.964830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.964830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342792 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.124 local terms energy: -147.993890 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -563.791727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.791727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.999532 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.019 local terms energy: -142.183165 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -44.359 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: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -556.217000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.217000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.927329 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.013 local terms energy: -137.318111 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -516.110146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.110146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.426529 (E_RNA) where: Base-Base interactions energy: -387.502 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.779 local terms energy: -131.145958 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -626.696591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.696591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.898716 (E_RNA) where: Base-Base interactions energy: -463.917 where: short stacking energy: -179.297 Base-Backbone interact. energy: -0.001 local terms energy: -163.463320 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -626.343307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.343307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.737722 (E_RNA) where: Base-Base interactions energy: -458.923 where: short stacking energy: -179.665 Base-Backbone interact. energy: -0.238 local terms energy: -167.577039 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -613.957119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.957119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.484740 (E_RNA) where: Base-Base interactions energy: -449.930 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.172 local terms energy: -164.382264 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -601.982539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.982539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.685895 (E_RNA) where: Base-Base interactions energy: -446.861 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.045 local terms energy: -155.779929 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -594.778381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473018 (E_RNA) where: Base-Base interactions energy: -448.658 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.206 local terms energy: -146.609294 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -47.893 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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -587.448766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.448766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307502 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.212 local terms energy: -149.763386 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -582.533368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.533368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.733872 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.004 local terms energy: -151.742539 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -49.512 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -570.660470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.660470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024844 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.001 local terms energy: -139.078488 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.272 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: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -532.549712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.549712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.359544 (E_RNA) where: Base-Base interactions energy: -401.365 where: short stacking energy: -144.433 Base-Backbone interact. energy: 6.177 local terms energy: -138.172172 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -548.452922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.452922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.878893 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.006 local terms energy: -123.131509 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -621.403411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.403411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.465985 (E_RNA) where: Base-Base interactions energy: -459.757 where: short stacking energy: -174.842 Base-Backbone interact. energy: -0.128 local terms energy: -161.580201 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -614.027760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.027760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.329743 (E_RNA) where: Base-Base interactions energy: -455.634 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.004 local terms energy: -158.691264 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -612.445547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.445547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.101250 (E_RNA) where: Base-Base interactions energy: -456.368 where: short stacking energy: -177.304 Base-Backbone interact. energy: -0.334 local terms energy: -156.399944 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -602.328138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.328138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.698893 (E_RNA) where: Base-Base interactions energy: -450.885 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.222 local terms energy: -151.816312 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -596.961395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.671584 (E_RNA) where: Base-Base interactions energy: -454.212 where: short stacking energy: -175.435 Base-Backbone interact. energy: -0.001 local terms energy: -143.458931 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -48.794 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: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -577.762565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.845216 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.213 local terms energy: -151.173107 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -48.855 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: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -572.719165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.719165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057593 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.280 local terms energy: -140.845844 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.114 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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -570.387406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.387406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.581820 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.001 local terms energy: -144.800184 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -48.707 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: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -548.491191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.491191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.626629 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -154.792 Base-Backbone interact. energy: 0.080 local terms energy: -134.561158 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -38.316 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: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -556.249200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.786288 (E_RNA) where: Base-Base interactions energy: -428.509 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.048 local terms energy: -128.229037 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -47.202 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -625.762354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.762354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.946622 (E_RNA) where: Base-Base interactions energy: -452.927 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.240 local terms energy: -172.779786 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -622.113726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.113726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.219317 (E_RNA) where: Base-Base interactions energy: -460.876 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.003 local terms energy: -161.339717 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -48.692 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: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -614.693010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.693010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.053377 (E_RNA) where: Base-Base interactions energy: -453.526 where: short stacking energy: -176.820 Base-Backbone interact. energy: -0.002 local terms energy: -161.525240 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -48.079 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -607.610799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.610799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.830405 (E_RNA) where: Base-Base interactions energy: -448.000 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.001 local terms energy: -160.232135 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -594.993893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.993893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794690 (E_RNA) where: Base-Base interactions energy: -444.515 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.042 local terms energy: -151.238413 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -594.596160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180050 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.452 local terms energy: -161.442058 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -579.002359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.002359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.291594 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.434 local terms energy: -143.598744 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -48.537 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: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -575.273697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.273697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.593652 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.004 local terms energy: -141.493002 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -522.075311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.075311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.373984 (E_RNA) where: Base-Base interactions energy: -392.968 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.046 local terms energy: -129.359991 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -39.137 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: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -551.013842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.013842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.361643 (E_RNA) where: Base-Base interactions energy: -407.887 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.310 local terms energy: -143.934382 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -631.911138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.911138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.383159 (E_RNA) where: Base-Base interactions energy: -461.452 where: short stacking energy: -175.272 Base-Backbone interact. energy: -0.001 local terms energy: -170.930276 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -610.276026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.276026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.452110 (E_RNA) where: Base-Base interactions energy: -457.076 where: short stacking energy: -174.928 Base-Backbone interact. energy: -0.001 local terms energy: -153.375494 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -50.249 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -611.372933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.372933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.805829 (E_RNA) where: Base-Base interactions energy: -450.860 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.002 local terms energy: -160.943518 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -616.129101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.129101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.490059 (E_RNA) where: Base-Base interactions energy: -455.388 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.000 local terms energy: -161.101534 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -594.755539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.755539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.040821 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.001 local terms energy: -154.869302 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -586.357437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.357437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.593120 (E_RNA) where: Base-Base interactions energy: -441.478 where: short stacking energy: -171.503 Base-Backbone interact. energy: 0.091 local terms energy: -145.206022 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -49.187 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: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -591.877966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.877966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.246667 (E_RNA) where: Base-Base interactions energy: -443.117 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.588 local terms energy: -148.542033 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.220 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -528.936906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.936906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.887516 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.789 local terms energy: -136.287556 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -582.172869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.172869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.533247 (E_RNA) where: Base-Base interactions energy: -431.475 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.000 local terms energy: -151.057639 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -47.148 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: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -542.748740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.748740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188004 (E_RNA) where: Base-Base interactions energy: -414.120 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.001 local terms energy: -133.273884 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -632.404100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.404100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.609759 (E_RNA) where: Base-Base interactions energy: -457.275 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.000 local terms energy: -175.334473 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -620.129478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.129478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.377713 (E_RNA) where: Base-Base interactions energy: -463.292 where: short stacking energy: -180.012 Base-Backbone interact. energy: -0.003 local terms energy: -157.081899 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -622.117859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.117859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.462277 (E_RNA) where: Base-Base interactions energy: -456.514 where: short stacking energy: -175.726 Base-Backbone interact. energy: -0.004 local terms energy: -165.944033 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -614.367047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.367047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.582142 (E_RNA) where: Base-Base interactions energy: -448.795 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.587 local terms energy: -165.200390 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -51.692 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: 116 Temperature: 1.100000 Total energy: -594.784829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.341328 (E_RNA) where: Base-Base interactions energy: -443.933 where: short stacking energy: -172.759 Base-Backbone interact. energy: 1.856 local terms energy: -153.264242 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -589.648228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.648228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.764746 (E_RNA) where: Base-Base interactions energy: -440.309 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.402 local terms energy: -149.642025 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -589.186004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.186004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.527383 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.123 local terms energy: -147.368076 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.125 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -536.040644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.040644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.071578 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.854 local terms energy: -119.206607 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -587.752680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.752680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.310687 (E_RNA) where: Base-Base interactions energy: -441.606 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.001 local terms energy: -146.703893 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -550.508479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.508479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328107 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.587 local terms energy: -130.076261 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -634.419246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.419246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.485997 (E_RNA) where: Base-Base interactions energy: -468.265 where: short stacking energy: -181.218 Base-Backbone interact. energy: -0.001 local terms energy: -166.220028 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -620.284323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.284323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.475108 (E_RNA) where: Base-Base interactions energy: -452.821 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.122 local terms energy: -167.531816 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -617.690707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.690707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.788713 (E_RNA) where: Base-Base interactions energy: -460.177 where: short stacking energy: -179.674 Base-Backbone interact. energy: -0.157 local terms energy: -157.454046 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -588.781120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.781120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.179288 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.002 local terms energy: -147.685266 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -598.068893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.068893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.647717 (E_RNA) where: Base-Base interactions energy: -435.850 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.007 local terms energy: -162.790472 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -582.452006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.452006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.859260 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.001 local terms energy: -142.443142 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -583.619516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.876936 (E_RNA) where: Base-Base interactions energy: -443.470 where: short stacking energy: -171.918 Base-Backbone interact. energy: -0.005 local terms energy: -140.401566 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -47.746 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: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -582.730156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.730156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137567 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.165 local terms energy: -143.089405 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -49.272 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: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -517.125595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.125595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.540699 (E_RNA) where: Base-Base interactions energy: -391.169 where: short stacking energy: -147.689 Base-Backbone interact. energy: 0.301 local terms energy: -126.673331 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -548.862931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.862931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.102685 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -158.706 Base-Backbone interact. energy: 0.596 local terms energy: -129.315357 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -47.428 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: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -632.024046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.024046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.044443 (E_RNA) where: Base-Base interactions energy: -465.133 where: short stacking energy: -176.880 Base-Backbone interact. energy: -0.001 local terms energy: -166.910730 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -621.176711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.176711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.342303 (E_RNA) where: Base-Base interactions energy: -452.052 where: short stacking energy: -176.471 Base-Backbone interact. energy: -0.792 local terms energy: -168.498712 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -49.999 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: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -612.817016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.817016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.202664 (E_RNA) where: Base-Base interactions energy: -453.142 where: short stacking energy: -173.258 Base-Backbone interact. energy: -0.123 local terms energy: -159.937394 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.981 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: 118 Temperature: 1.050000 Total energy: -605.849100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.849100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.268311 (E_RNA) where: Base-Base interactions energy: -455.390 where: short stacking energy: -176.545 Base-Backbone interact. energy: -0.003 local terms energy: -150.874732 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -596.710473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.710473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.855327 (E_RNA) where: Base-Base interactions energy: -443.581 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.002 local terms energy: -154.291911 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -594.689485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.393074 (E_RNA) where: Base-Base interactions energy: -439.868 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.002 local terms energy: -155.522802 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -599.468413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.612698 (E_RNA) where: Base-Base interactions energy: -448.534 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.000 local terms energy: -151.078605 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -587.610652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.978838 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.293 local terms energy: -147.295948 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.054 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: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -566.569479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133457 (E_RNA) where: Base-Base interactions energy: -426.267 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.010 local terms energy: -140.856351 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -49.547 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -513.387722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.387722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.180511 (E_RNA) where: Base-Base interactions energy: -399.335 where: short stacking energy: -149.087 Base-Backbone interact. energy: 0.703 local terms energy: -115.548698 where: bonds (distance) C4'-P energy: -3.961 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -621.686824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.686824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.136806 (E_RNA) where: Base-Base interactions energy: -459.906 where: short stacking energy: -176.912 Base-Backbone interact. energy: -0.122 local terms energy: -162.108737 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.363 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -615.187200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.187200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.606023 (E_RNA) where: Base-Base interactions energy: -456.341 where: short stacking energy: -177.430 Base-Backbone interact. energy: -0.006 local terms energy: -159.258573 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -631.028690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.028690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.189402 (E_RNA) where: Base-Base interactions energy: -471.315 where: short stacking energy: -181.326 Base-Backbone interact. energy: -0.002 local terms energy: -159.872755 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -608.471044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.471044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.789046 (E_RNA) where: Base-Base interactions energy: -455.703 where: short stacking energy: -177.455 Base-Backbone interact. energy: -0.079 local terms energy: -153.006847 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -596.733999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.733999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.059819 (E_RNA) where: Base-Base interactions energy: -437.656 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.295 local terms energy: -159.108746 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -595.035835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.035835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.311193 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.004 local terms energy: -150.334529 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -593.176962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.176962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.406199 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.000 local terms energy: -160.595743 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -51.868 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: 119 Temperature: 1.250000 Total energy: -593.654952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.654952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.768470 (E_RNA) where: Base-Base interactions energy: -445.935 where: short stacking energy: -172.342 Base-Backbone interact. energy: -0.001 local terms energy: -147.832204 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -47.409 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: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -548.566118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.566118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790877 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.075 local terms energy: -129.241458 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -518.917061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.917061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.094503 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -143.722 Base-Backbone interact. energy: -0.073 local terms energy: -128.025464 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -38.845 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: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -624.618735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.618735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.847552 (E_RNA) where: Base-Base interactions energy: -459.204 where: short stacking energy: -176.872 Base-Backbone interact. energy: -0.158 local terms energy: -165.485458 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -622.827285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.827285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.473947 (E_RNA) where: Base-Base interactions energy: -462.605 where: short stacking energy: -178.764 Base-Backbone interact. energy: -0.447 local terms energy: -160.422133 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -611.942058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.942058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.261396 (E_RNA) where: Base-Base interactions energy: -454.726 where: short stacking energy: -177.227 Base-Backbone interact. energy: -0.003 local terms energy: -157.532120 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -603.027550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.027550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.217615 (E_RNA) where: Base-Base interactions energy: -441.500 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.001 local terms energy: -161.715972 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -601.546111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.546111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.181877 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -171.324 Base-Backbone interact. energy: -0.001 local terms energy: -161.486511 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -597.676959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.676959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.864056 (E_RNA) where: Base-Base interactions energy: -442.275 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.476 local terms energy: -158.225870 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -592.071870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.071870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.460406 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.001 local terms energy: -154.377197 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -47.556 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -584.422602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.947080 (E_RNA) where: Base-Base interactions energy: -435.089 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.075 local terms energy: -149.783291 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -566.233844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.233844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.480494 (E_RNA) where: Base-Base interactions energy: -418.949 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.173 local terms energy: -147.787858 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -508.418364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.418364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.579887 (E_RNA) where: Base-Base interactions energy: -396.546 where: short stacking energy: -141.507 Base-Backbone interact. energy: 1.315 local terms energy: -114.349376 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -41.705 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: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -629.785166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.785166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.084500 (E_RNA) where: Base-Base interactions energy: -464.401 where: short stacking energy: -178.007 Base-Backbone interact. energy: -0.289 local terms energy: -165.393777 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -617.950782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.950782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.163398 (E_RNA) where: Base-Base interactions energy: -455.491 where: short stacking energy: -176.627 Base-Backbone interact. energy: -0.043 local terms energy: -163.095622 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -617.893656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.893656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.139857 (E_RNA) where: Base-Base interactions energy: -457.437 where: short stacking energy: -176.052 Base-Backbone interact. energy: -0.001 local terms energy: -160.701417 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -594.269185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.269185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722720 (E_RNA) where: Base-Base interactions energy: -444.545 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.002 local terms energy: -150.175942 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -596.499208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.580643 (E_RNA) where: Base-Base interactions energy: -435.042 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.000 local terms energy: -161.538074 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -593.498349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.498349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.826318 (E_RNA) where: Base-Base interactions energy: -442.175 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.001 local terms energy: -151.650516 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -579.784278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.784278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217347 (E_RNA) where: Base-Base interactions energy: -442.486 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.048 local terms energy: -137.683457 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -49.528 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: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -549.890386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.890386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119559 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -154.172 Base-Backbone interact. energy: 0.088 local terms energy: -133.840322 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -576.383690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.006166 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.589 local terms energy: -149.678068 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -526.611104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.611104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.228494 (E_RNA) where: Base-Base interactions energy: -388.155 where: short stacking energy: -145.229 Base-Backbone interact. energy: 0.239 local terms energy: -139.312396 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -40.387 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: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -631.261656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.261656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.466084 (E_RNA) where: Base-Base interactions energy: -460.471 where: short stacking energy: -180.068 Base-Backbone interact. energy: -0.001 local terms energy: -170.994353 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -615.991706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.991706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.110297 (E_RNA) where: Base-Base interactions energy: -450.280 where: short stacking energy: -174.183 Base-Backbone interact. energy: -0.190 local terms energy: -165.640241 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -50.671 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -611.783991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.783991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.866480 (E_RNA) where: Base-Base interactions energy: -465.820 where: short stacking energy: -177.257 Base-Backbone interact. energy: -0.002 local terms energy: -146.044683 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -612.948499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.948499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.957825 (E_RNA) where: Base-Base interactions energy: -454.979 where: short stacking energy: -179.436 Base-Backbone interact. energy: -0.002 local terms energy: -157.977216 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.365 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: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -605.241616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.241616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.642261 (E_RNA) where: Base-Base interactions energy: -451.403 where: short stacking energy: -176.191 Base-Backbone interact. energy: -0.001 local terms energy: -154.237796 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -49.423 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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -585.684700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.038754 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.452 local terms energy: -153.723456 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -576.103220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.103220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.339712 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.041 local terms energy: -143.350419 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -570.059799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.059799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.296959 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.044 local terms energy: -142.614150 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -571.629528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.411440 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.001 local terms energy: -146.566445 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -45.893 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: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -502.815256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.815256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.915601 (E_RNA) where: Base-Base interactions energy: -382.445 where: short stacking energy: -137.835 Base-Backbone interact. energy: 3.105 local terms energy: -124.575348 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -625.628131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.628131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.821341 (E_RNA) where: Base-Base interactions energy: -464.558 where: short stacking energy: -176.631 Base-Backbone interact. energy: -0.004 local terms energy: -161.258749 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -625.519981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.519981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.802363 (E_RNA) where: Base-Base interactions energy: -463.126 where: short stacking energy: -178.326 Base-Backbone interact. energy: -0.042 local terms energy: -162.634427 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.862 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -609.662336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.662336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.892440 (E_RNA) where: Base-Base interactions energy: -455.040 where: short stacking energy: -175.477 Base-Backbone interact. energy: -0.001 local terms energy: -154.852094 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -614.416105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.416105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.817320 (E_RNA) where: Base-Base interactions energy: -450.632 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.003 local terms energy: -164.182053 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -594.050537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.172956 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.010 local terms energy: -154.969003 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.122 (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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -592.534293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.643175 (E_RNA) where: Base-Base interactions energy: -436.721 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.411 local terms energy: -155.511426 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -573.926367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.926367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.547211 (E_RNA) where: Base-Base interactions energy: -436.718 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.004 local terms energy: -137.825063 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -48.162 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: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -565.789973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.789973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.926246 (E_RNA) where: Base-Base interactions energy: -427.635 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.010 local terms energy: -138.281526 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -45.106 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -572.799447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.799447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.188292 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.001 local terms energy: -144.816286 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.556 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: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -506.675727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.675727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.309986 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -141.266 Base-Backbone interact. energy: -0.461 local terms energy: -121.448809 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -631.219115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.219115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.353674 (E_RNA) where: Base-Base interactions energy: -468.843 where: short stacking energy: -178.762 Base-Backbone interact. energy: -0.000 local terms energy: -162.510849 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -632.105339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.105339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.272172 (E_RNA) where: Base-Base interactions energy: -467.570 where: short stacking energy: -180.768 Base-Backbone interact. energy: -0.001 local terms energy: -164.701297 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.058 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: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -606.395170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.395170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.573676 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.157 local terms energy: -162.921464 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -610.321624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.321624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.449110 (E_RNA) where: Base-Base interactions energy: -453.097 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.001 local terms energy: -157.350664 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.416 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -603.688100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.688100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.746819 (E_RNA) where: Base-Base interactions energy: -450.538 where: short stacking energy: -175.332 Base-Backbone interact. energy: -0.011 local terms energy: -153.197734 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -588.949919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.949919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.429962 (E_RNA) where: Base-Base interactions energy: -443.969 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.360 local terms energy: -145.100799 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -574.319395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.319395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681277 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.002 local terms energy: -145.152193 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -45.227 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: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -556.800466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.800466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.911304 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -157.386 Base-Backbone interact. energy: -0.102 local terms energy: -136.010893 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -564.575479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.575479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.945264 (E_RNA) where: Base-Base interactions energy: -431.859 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.212 local terms energy: -132.874521 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -48.643 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -521.607736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.607736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.383644 (E_RNA) where: Base-Base interactions energy: -401.863 where: short stacking energy: -153.705 Base-Backbone interact. energy: 4.003 local terms energy: -124.523499 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -624.173195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.173195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.481938 (E_RNA) where: Base-Base interactions energy: -455.791 where: short stacking energy: -180.559 Base-Backbone interact. energy: -0.001 local terms energy: -168.690232 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -50.149 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: 125 Temperature: 0.950000 Total energy: -614.859814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.859814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.999885 (E_RNA) where: Base-Base interactions energy: -456.165 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.239 local terms energy: -158.595497 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -613.055993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.055993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.511665 (E_RNA) where: Base-Base interactions energy: -458.457 where: short stacking energy: -172.770 Base-Backbone interact. energy: -0.216 local terms energy: -154.838781 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.281 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: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -607.042659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.042659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.208737 (E_RNA) where: Base-Base interactions energy: -448.992 where: short stacking energy: -175.595 Base-Backbone interact. energy: -0.448 local terms energy: -157.768005 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -596.319522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.319522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.754878 (E_RNA) where: Base-Base interactions energy: -442.018 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.001 local terms energy: -155.130610 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -587.322174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.322174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.365512 (E_RNA) where: Base-Base interactions energy: -436.696 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.003 local terms energy: -152.050148 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -576.672411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.672411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.678671 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.125 local terms energy: -152.672180 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -578.969402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.969402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381927 (E_RNA) where: Base-Base interactions energy: -441.441 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.079 local terms energy: -137.861502 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -571.510615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.510615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.270317 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -162.908 Base-Backbone interact. energy: 0.521 local terms energy: -148.103244 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -524.626996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.626996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.585363 (E_RNA) where: Base-Base interactions energy: -402.788 where: short stacking energy: -145.415 Base-Backbone interact. energy: 0.411 local terms energy: -123.207916 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -36.655 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: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -626.627443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.627443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.850602 (E_RNA) where: Base-Base interactions energy: -461.189 where: short stacking energy: -179.339 Base-Backbone interact. energy: -0.006 local terms energy: -165.656290 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -48.739 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -616.355340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.355340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.503582 (E_RNA) where: Base-Base interactions energy: -465.009 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.001 local terms energy: -151.493138 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.322 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -617.021201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.021201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.385570 (E_RNA) where: Base-Base interactions energy: -457.186 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.000 local terms energy: -160.199530 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -590.089683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.402912 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.124 local terms energy: -152.779489 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -47.583 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: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -589.380223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.380223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.797612 (E_RNA) where: Base-Base interactions energy: -440.639 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.131 local terms energy: -149.027219 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -591.245466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.245466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.466762 (E_RNA) where: Base-Base interactions energy: -444.165 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.002 local terms energy: -147.298845 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -48.779 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: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -588.472309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.472309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.731733 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.002 local terms energy: -152.542677 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -562.421720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.421720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539906 (E_RNA) where: Base-Base interactions energy: -435.066 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.003 local terms energy: -127.471302 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -47.199 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: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -570.294017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.294017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.608171 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.024 local terms energy: -145.656159 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -45.833 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: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -529.729338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.729338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.246036 (E_RNA) where: Base-Base interactions energy: -404.091 where: short stacking energy: -150.931 Base-Backbone interact. energy: 0.099 local terms energy: -127.254425 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -42.496 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: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -625.608758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.608758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.119212 (E_RNA) where: Base-Base interactions energy: -457.526 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.413 local terms energy: -168.389736 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -618.123114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.123114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.475178 (E_RNA) where: Base-Base interactions energy: -451.479 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.630 local terms energy: -166.366058 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -613.520794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.520794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.163774 (E_RNA) where: Base-Base interactions energy: -447.889 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.008 local terms energy: -166.266235 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.904 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -597.405915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.659328 (E_RNA) where: Base-Base interactions energy: -439.056 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.123 local terms energy: -158.481316 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -48.684 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -588.093762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.093762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.500832 (E_RNA) where: Base-Base interactions energy: -441.482 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.042 local terms energy: -146.976593 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -48.528 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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -602.238221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.238221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.375296 (E_RNA) where: Base-Base interactions energy: -447.824 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.001 local terms energy: -154.550696 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.716 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -600.784606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.784606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.065416 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.001 local terms energy: -162.419087 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -52.257 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: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -580.346024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.346024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.882859 (E_RNA) where: Base-Base interactions energy: -433.109 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.149 local terms energy: -147.625066 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -575.589028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.726946 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.005 local terms energy: -139.636941 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -511.271121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.271121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.715226 (E_RNA) where: Base-Base interactions energy: -381.469 where: short stacking energy: -139.404 Base-Backbone interact. energy: 2.467 local terms energy: -134.712604 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 2.444 (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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -624.623116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.623116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.029949 (E_RNA) where: Base-Base interactions energy: -455.488 where: short stacking energy: -174.204 Base-Backbone interact. energy: -0.019 local terms energy: -170.163550 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -622.524182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.524182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.575082 (E_RNA) where: Base-Base interactions energy: -455.353 where: short stacking energy: -175.907 Base-Backbone interact. energy: -0.003 local terms energy: -167.219049 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -49.156 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -615.085169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.085169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.657847 (E_RNA) where: Base-Base interactions energy: -455.629 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.041 local terms energy: -160.485455 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -613.959966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.959966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.297008 (E_RNA) where: Base-Base interactions energy: -450.881 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.323 local terms energy: -163.092943 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -593.875590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.875590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.033713 (E_RNA) where: Base-Base interactions energy: -450.778 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.281 local terms energy: -142.974642 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -49.659 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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -609.272754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.272754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.561751 (E_RNA) where: Base-Base interactions energy: -445.503 where: short stacking energy: -173.808 Base-Backbone interact. energy: -0.002 local terms energy: -164.056877 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -590.667379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.667379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828009 (E_RNA) where: Base-Base interactions energy: -446.612 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.293 local terms energy: -143.922685 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -47.271 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -580.059886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.059886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.602369 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.122 local terms energy: -152.503915 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -571.847836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.847836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.054705 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.775 local terms energy: -142.362402 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -511.634111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.634111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.446128 (E_RNA) where: Base-Base interactions energy: -381.106 where: short stacking energy: -133.124 Base-Backbone interact. energy: 0.492 local terms energy: -133.831522 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -625.845583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.845583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.169974 (E_RNA) where: Base-Base interactions energy: -456.454 where: short stacking energy: -177.803 Base-Backbone interact. energy: -0.131 local terms energy: -169.585035 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -52.955 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: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -626.287251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.287251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.541218 (E_RNA) where: Base-Base interactions energy: -462.607 where: short stacking energy: -179.950 Base-Backbone interact. energy: -0.000 local terms energy: -163.933488 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -48.907 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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -617.233702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.233702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.409330 (E_RNA) where: Base-Base interactions energy: -450.011 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.001 local terms energy: -167.535219 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.176 (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: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -607.920883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.920883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.125838 (E_RNA) where: Base-Base interactions energy: -459.468 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.001 local terms energy: -149.046903 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -601.453199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.453199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.029924 (E_RNA) where: Base-Base interactions energy: -448.819 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.001 local terms energy: -153.210156 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -593.814191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.814191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.019961 (E_RNA) where: Base-Base interactions energy: -449.212 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.003 local terms energy: -145.066903 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -588.689785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.689785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.897544 (E_RNA) where: Base-Base interactions energy: -432.403 where: short stacking energy: -172.749 Base-Backbone interact. energy: -0.002 local terms energy: -156.492617 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.128 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -579.292522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.292522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.383324 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.001 local terms energy: -148.525693 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.643 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: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -572.908276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.908276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.233236 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.077 local terms energy: -143.142844 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -515.280588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.280588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.545752 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.249 local terms energy: -113.244731 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 3.265 (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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -639.301448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.301448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.371956 (E_RNA) where: Base-Base interactions energy: -467.981 where: short stacking energy: -177.600 Base-Backbone interact. energy: -0.284 local terms energy: -171.106823 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -618.399359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.399359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.603196 (E_RNA) where: Base-Base interactions energy: -450.979 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.287 local terms energy: -167.337238 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -608.404502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.404502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.490616 (E_RNA) where: Base-Base interactions energy: -449.265 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.630 local terms energy: -158.595334 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -604.956080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.956080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085240 (E_RNA) where: Base-Base interactions energy: -457.544 where: short stacking energy: -175.985 Base-Backbone interact. energy: -0.045 local terms energy: -147.496557 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.819 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: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -595.797404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.797404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318416 (E_RNA) where: Base-Base interactions energy: -440.041 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.002 local terms energy: -156.274950 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -596.508108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.508108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452034 (E_RNA) where: Base-Base interactions energy: -440.144 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.239 local terms energy: -157.069041 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -583.798060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.798060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.960357 (E_RNA) where: Base-Base interactions energy: -434.130 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.004 local terms energy: -149.826508 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.030 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: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -578.650789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.650789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139248 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.003 local terms energy: -151.196730 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -566.849272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.849272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997783 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.001 local terms energy: -145.677647 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -536.641685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.641685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.338480 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.161 local terms energy: -124.073933 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -625.515105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.515105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.644139 (E_RNA) where: Base-Base interactions energy: -463.512 where: short stacking energy: -176.969 Base-Backbone interact. energy: -0.001 local terms energy: -162.130608 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -620.654119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.654119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.811450 (E_RNA) where: Base-Base interactions energy: -460.624 where: short stacking energy: -179.123 Base-Backbone interact. energy: -0.001 local terms energy: -161.113223 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -608.190196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.190196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.585134 (E_RNA) where: Base-Base interactions energy: -446.881 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.134 local terms energy: -161.973646 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.395 (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: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -603.486237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.486237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.600704 (E_RNA) where: Base-Base interactions energy: -445.808 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.125 local terms energy: -157.820369 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -602.348025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.348025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957871 (E_RNA) where: Base-Base interactions energy: -452.405 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.057 local terms energy: -150.495501 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -590.229602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.229602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.694834 (E_RNA) where: Base-Base interactions energy: -440.710 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.283 local terms energy: -149.702003 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -48.991 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: 131 Temperature: 1.200000 Total energy: -595.630868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.630868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.775785 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.002 local terms energy: -159.430238 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -50.488 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -578.923500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.923500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520196 (E_RNA) where: Base-Base interactions energy: -433.326 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.158 local terms energy: -147.471758 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -577.276114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.276114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.550952 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.002 local terms energy: -153.775910 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -48.608 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: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -521.786959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.786959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.526963 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -143.726 Base-Backbone interact. energy: 1.517 local terms energy: -142.487435 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -38.901 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: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -627.452839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.452839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.821858 (E_RNA) where: Base-Base interactions energy: -464.371 where: short stacking energy: -179.611 Base-Backbone interact. energy: -0.003 local terms energy: -163.447691 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -50.008 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: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -621.299974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.299974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.413037 (E_RNA) where: Base-Base interactions energy: -454.347 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.001 local terms energy: -167.065219 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.462 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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -606.256993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.256993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.474734 (E_RNA) where: Base-Base interactions energy: -455.950 where: short stacking energy: -174.831 Base-Backbone interact. energy: -0.137 local terms energy: -153.129233 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -609.033063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.033063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.172987 (E_RNA) where: Base-Base interactions energy: -452.230 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.005 local terms energy: -156.938870 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -597.698937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.698937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.232389 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.502 local terms energy: -152.751545 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -592.926306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195264 (E_RNA) where: Base-Base interactions energy: -441.637 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.157 local terms energy: -151.400850 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -593.929700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.929700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.188430 (E_RNA) where: Base-Base interactions energy: -447.882 where: short stacking energy: -174.345 Base-Backbone interact. energy: -0.192 local terms energy: -146.114571 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -568.210177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.210177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398273 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.289 local terms energy: -142.326581 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -576.824552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.824552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.233060 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.175 local terms energy: -144.867991 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -49.146 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: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -513.449639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.449639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.508768 (E_RNA) where: Base-Base interactions energy: -388.759 where: short stacking energy: -143.792 Base-Backbone interact. energy: 0.243 local terms energy: -125.992161 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -629.090914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.090914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.545425 (E_RNA) where: Base-Base interactions energy: -460.726 where: short stacking energy: -179.258 Base-Backbone interact. energy: -0.001 local terms energy: -168.817984 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -48.557 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: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -614.364095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.364095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.623014 (E_RNA) where: Base-Base interactions energy: -457.633 where: short stacking energy: -176.987 Base-Backbone interact. energy: -0.001 local terms energy: -156.988834 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -51.184 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -613.177441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.177441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.544424 (E_RNA) where: Base-Base interactions energy: -447.797 where: short stacking energy: -175.015 Base-Backbone interact. energy: -0.011 local terms energy: -165.736554 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.086 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: 133 Temperature: 1.050000 Total energy: -600.801703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.801703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.136439 (E_RNA) where: Base-Base interactions energy: -447.886 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.001 local terms energy: -153.248604 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -600.330491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.330491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.557102 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.002 local terms energy: -159.027807 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -586.783544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.783544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922136 (E_RNA) where: Base-Base interactions energy: -439.711 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.123 local terms energy: -147.088537 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.856 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: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -592.342437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.342437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.675157 (E_RNA) where: Base-Base interactions energy: -439.301 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.291 local terms energy: -153.387171 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -590.568381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.795222 (E_RNA) where: Base-Base interactions energy: -441.608 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.003 local terms energy: -149.184295 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.158 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: 133 Temperature: 1.300000 Total energy: -564.466379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.466379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.634429 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.003 local terms energy: -134.981856 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -515.275030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.275030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.950003 (E_RNA) where: Base-Base interactions energy: -394.551 where: short stacking energy: -143.268 Base-Backbone interact. energy: 3.219 local terms energy: -124.618198 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -37.618 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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -624.951285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.951285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.162417 (E_RNA) where: Base-Base interactions energy: -460.234 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.156 local terms energy: -164.772700 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.372 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -617.376532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.376532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.442866 (E_RNA) where: Base-Base interactions energy: -453.280 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.043 local terms energy: -164.120390 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -51.524 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: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -618.124483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.124483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.611929 (E_RNA) where: Base-Base interactions energy: -452.966 where: short stacking energy: -174.604 Base-Backbone interact. energy: -0.125 local terms energy: -165.520900 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -600.506350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.506350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.979474 (E_RNA) where: Base-Base interactions energy: -445.617 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.001 local terms energy: -155.361631 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.683 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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -592.913761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.913761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.226250 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.238 local terms energy: -153.881283 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -595.090377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.090377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.297170 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -173.732 Base-Backbone interact. energy: -0.002 local terms energy: -150.139157 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -49.007 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -587.794485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.794485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087640 (E_RNA) where: Base-Base interactions energy: -441.619 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.001 local terms energy: -146.467803 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.009 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: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -582.322164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.322164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.923711 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.004 local terms energy: -147.577483 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -553.184223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.184223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.481074 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.008 local terms energy: -127.482384 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -507.982793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.982793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.137207 (E_RNA) where: Base-Base interactions energy: -387.684 where: short stacking energy: -144.898 Base-Backbone interact. energy: 1.356 local terms energy: -122.808729 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -633.776251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.776251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.896086 (E_RNA) where: Base-Base interactions energy: -470.560 where: short stacking energy: -180.523 Base-Backbone interact. energy: -0.122 local terms energy: -163.214235 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -616.852676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.852676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.154824 (E_RNA) where: Base-Base interactions energy: -450.072 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.009 local terms energy: -167.073550 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -609.871748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.871748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.475927 (E_RNA) where: Base-Base interactions energy: -445.479 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.784 local terms energy: -164.212772 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -50.625 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -615.325190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.325190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.637648 (E_RNA) where: Base-Base interactions energy: -452.192 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.001 local terms energy: -163.445400 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -592.108812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.108812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479218 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.610 local terms energy: -154.204222 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -49.529 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: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -592.259215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.259215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.466148 (E_RNA) where: Base-Base interactions energy: -447.503 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.000 local terms energy: -144.963123 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -49.397 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: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -586.070736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.070736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.154726 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.445 local terms energy: -144.414486 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -572.342773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.342773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.474729 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.002 local terms energy: -139.350470 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -554.199528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.199528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.831319 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.003 local terms energy: -134.965795 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -45.164 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: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -486.071123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.071123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.907259 (E_RNA) where: Base-Base interactions energy: -359.977 where: short stacking energy: -133.317 Base-Backbone interact. energy: -0.174 local terms energy: -128.755926 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -620.980076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.980076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.161227 (E_RNA) where: Base-Base interactions energy: -452.186 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.575 local terms energy: -168.400863 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -616.338858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.338858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.768711 (E_RNA) where: Base-Base interactions energy: -459.914 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.000 local terms energy: -156.854022 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -47.399 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -610.454641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.454641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.772461 (E_RNA) where: Base-Base interactions energy: -461.425 where: short stacking energy: -177.998 Base-Backbone interact. energy: -0.002 local terms energy: -149.345540 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -50.228 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -610.540131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.540131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.093958 (E_RNA) where: Base-Base interactions energy: -441.608 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.001 local terms energy: -169.485066 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -47.276 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -591.795959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.167596 (E_RNA) where: Base-Base interactions energy: -440.055 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.004 local terms energy: -152.108455 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -590.087040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.087040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.470200 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.001 local terms energy: -150.719724 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -46.845 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: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -585.409397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.409397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721178 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -168.418 Base-Backbone interact. energy: 1.258 local terms energy: -144.519392 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -581.279426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.589523 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.003 local terms energy: -146.677188 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -580.531363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.531363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832642 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.164 local terms energy: -147.765444 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -46.825 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: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -483.181421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.181421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.186331 (E_RNA) where: Base-Base interactions energy: -365.534 where: short stacking energy: -135.255 Base-Backbone interact. energy: -0.033 local terms energy: -118.618692 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -35.752 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: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -623.973253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.973253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.298403 (E_RNA) where: Base-Base interactions energy: -457.361 where: short stacking energy: -174.765 Base-Backbone interact. energy: -0.000 local terms energy: -166.936505 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.628 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: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -611.787811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.787811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.363094 (E_RNA) where: Base-Base interactions energy: -450.217 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.422 local terms energy: -165.859168 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -624.945306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.945306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.082751 (E_RNA) where: Base-Base interactions energy: -461.839 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.240 local terms energy: -163.003708 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -607.762061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.762061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.934303 (E_RNA) where: Base-Base interactions energy: -456.371 where: short stacking energy: -176.544 Base-Backbone interact. energy: -0.004 local terms energy: -151.558392 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -47.941 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: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -601.789272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.789272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.121626 (E_RNA) where: Base-Base interactions energy: -451.110 where: short stacking energy: -175.129 Base-Backbone interact. energy: -0.001 local terms energy: -151.010535 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -597.767166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.767166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.935250 (E_RNA) where: Base-Base interactions energy: -444.243 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.001 local terms energy: -153.691136 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -47.859 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: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -573.989487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.989487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.303230 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.290 local terms energy: -142.368062 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -49.931 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -577.250271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.250271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.643625 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.001 local terms energy: -138.036545 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -573.067782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.067782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.240080 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.042 local terms energy: -148.634411 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.781 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -477.175620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.175620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.329546 (E_RNA) where: Base-Base interactions energy: -357.007 where: short stacking energy: -126.632 Base-Backbone interact. energy: -0.016 local terms energy: -124.306507 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -626.287496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.287496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.839112 (E_RNA) where: Base-Base interactions energy: -465.168 where: short stacking energy: -179.087 Base-Backbone interact. energy: -0.001 local terms energy: -162.336970 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -636.216130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.216130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.288168 (E_RNA) where: Base-Base interactions energy: -471.248 where: short stacking energy: -180.721 Base-Backbone interact. energy: -0.002 local terms energy: -165.037671 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -620.968120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.968120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.296879 (E_RNA) where: Base-Base interactions energy: -456.683 where: short stacking energy: -176.658 Base-Backbone interact. energy: -0.042 local terms energy: -164.571506 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -608.507844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.507844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.674269 (E_RNA) where: Base-Base interactions energy: -452.816 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.003 local terms energy: -155.854829 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -603.683381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.683381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.825453 (E_RNA) where: Base-Base interactions energy: -447.310 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.001 local terms energy: -156.514906 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.164 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: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -595.415794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.415794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612811 (E_RNA) where: Base-Base interactions energy: -440.358 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.218 local terms energy: -155.036520 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.824 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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -586.513566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.513566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.600794 (E_RNA) where: Base-Base interactions energy: -442.066 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.003 local terms energy: -144.633744 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -581.364635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.364635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.691817 (E_RNA) where: Base-Base interactions energy: -436.081 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.124 local terms energy: -145.486709 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -45.333 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: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -575.645134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.645134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021791 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -167.049 Base-Backbone interact. energy: 1.338 local terms energy: -149.829740 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -47.592 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: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -488.053862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.053862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.858692 (E_RNA) where: Base-Base interactions energy: -381.817 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.107 local terms energy: -107.934577 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -629.521885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.521885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.583480 (E_RNA) where: Base-Base interactions energy: -466.166 where: short stacking energy: -177.964 Base-Backbone interact. energy: -0.015 local terms energy: -163.402162 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.955 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -627.972108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.972108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.186972 (E_RNA) where: Base-Base interactions energy: -460.981 where: short stacking energy: -183.183 Base-Backbone interact. energy: -0.001 local terms energy: -167.205882 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -51.818 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -617.971500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.971500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.039189 (E_RNA) where: Base-Base interactions energy: -457.292 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.001 local terms energy: -160.745989 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -50.328 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -608.684053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.684053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.869357 (E_RNA) where: Base-Base interactions energy: -442.677 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.001 local terms energy: -166.191318 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -602.429892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.429892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.784338 (E_RNA) where: Base-Base interactions energy: -451.135 where: short stacking energy: -173.655 Base-Backbone interact. energy: -0.042 local terms energy: -151.607666 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -48.860 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -595.577435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.577435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907554 (E_RNA) where: Base-Base interactions energy: -444.788 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.002 local terms energy: -151.118103 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -47.234 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: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -586.928074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.928074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.435767 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.000 local terms energy: -149.979949 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -573.012943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.012943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.680684 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.592 local terms energy: -135.352217 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -50.041 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -551.502128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.502128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.172132 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.486 local terms energy: -140.736024 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -501.060269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.060269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.150398 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -140.236 Base-Backbone interact. energy: 0.558 local terms energy: -108.094654 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -626.482589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.482589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.842684 (E_RNA) where: Base-Base interactions energy: -462.143 where: short stacking energy: -176.255 Base-Backbone interact. energy: -0.158 local terms energy: -164.541751 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -50.505 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: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -624.129124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.129124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.225903 (E_RNA) where: Base-Base interactions energy: -458.555 where: short stacking energy: -173.141 Base-Backbone interact. energy: -0.083 local terms energy: -165.867039 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -613.428810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.428810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.022854 (E_RNA) where: Base-Base interactions energy: -456.421 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.156 local terms energy: -157.445746 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -607.204101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.204101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.346605 (E_RNA) where: Base-Base interactions energy: -451.304 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.159 local terms energy: -155.883541 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.559 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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -594.513996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.513996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.889094 (E_RNA) where: Base-Base interactions energy: -444.191 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.243 local terms energy: -150.455173 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -589.246229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.246229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.355207 (E_RNA) where: Base-Base interactions energy: -445.818 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.001 local terms energy: -143.536585 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -568.267305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.267305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.476111 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.002 local terms energy: -142.786810 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -580.367322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.367322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.835009 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.290 local terms energy: -151.830751 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -559.825849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.825849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.138478 (E_RNA) where: Base-Base interactions energy: -421.738 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.002 local terms energy: -138.398451 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -45.519 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: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -497.432295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.432295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.285622 (E_RNA) where: Base-Base interactions energy: -381.404 where: short stacking energy: -151.198 Base-Backbone interact. energy: -0.228 local terms energy: -116.653633 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -37.653 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -628.095935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.095935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.395074 (E_RNA) where: Base-Base interactions energy: -454.357 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.415 local terms energy: -173.623028 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -613.668336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.668336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.888859 (E_RNA) where: Base-Base interactions energy: -455.509 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.001 local terms energy: -158.378647 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.136 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -617.704213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.704213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.825807 (E_RNA) where: Base-Base interactions energy: -456.239 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.000 local terms energy: -161.690270 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -608.762204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.762204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.943061 (E_RNA) where: Base-Base interactions energy: -442.476 where: short stacking energy: -173.359 Base-Backbone interact. energy: -0.293 local terms energy: -166.173645 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -46.742 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: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -589.919292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.919292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.321949 (E_RNA) where: Base-Base interactions energy: -442.680 where: short stacking energy: -173.205 Base-Backbone interact. energy: -0.001 local terms energy: -149.023148 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -595.497693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.497693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.022974 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.374 local terms energy: -154.520945 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -586.184116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.184116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.797350 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.731 local terms energy: -153.550214 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.435 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: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -559.107026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.107026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.737146 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.418 local terms energy: -136.446942 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -583.928009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.231767 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.001 local terms energy: -148.987482 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -47.878 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: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -510.686849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.686849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.678543 (E_RNA) where: Base-Base interactions energy: -378.078 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.786 local terms energy: -138.814161 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 6.992 (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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -622.140790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.140790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.358607 (E_RNA) where: Base-Base interactions energy: -458.510 where: short stacking energy: -173.999 Base-Backbone interact. energy: -0.001 local terms energy: -163.846805 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -622.920241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.920241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.007608 (E_RNA) where: Base-Base interactions energy: -459.147 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.239 local terms energy: -163.621429 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -607.952810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.952810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.479860 (E_RNA) where: Base-Base interactions energy: -446.382 where: short stacking energy: -172.179 Base-Backbone interact. energy: -0.001 local terms energy: -162.096861 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -615.213353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.213353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.327596 (E_RNA) where: Base-Base interactions energy: -456.502 where: short stacking energy: -174.583 Base-Backbone interact. energy: -0.001 local terms energy: -159.122038 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -601.457589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.622975 (E_RNA) where: Base-Base interactions energy: -456.150 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.047 local terms energy: -145.952635 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -590.354141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.976431 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.002 local terms energy: -150.445672 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -589.186989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.186989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.446766 (E_RNA) where: Base-Base interactions energy: -443.577 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.041 local terms energy: -145.828997 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -49.148 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: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -561.578749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.578749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.937244 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.004 local terms energy: -128.212126 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -561.112540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.112540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.551811 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.217 local terms energy: -149.922487 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -514.954628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.954628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.284155 (E_RNA) where: Base-Base interactions energy: -398.356 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.117 local terms energy: -117.811115 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -635.827753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.827753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.933399 (E_RNA) where: Base-Base interactions energy: -462.050 where: short stacking energy: -177.503 Base-Backbone interact. energy: -0.001 local terms energy: -173.882160 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -49.528 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: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -621.255467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.255467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.315308 (E_RNA) where: Base-Base interactions energy: -463.523 where: short stacking energy: -175.004 Base-Backbone interact. energy: -0.000 local terms energy: -159.172966 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -607.562771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.562771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.686121 (E_RNA) where: Base-Base interactions energy: -447.073 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.002 local terms energy: -160.611532 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -603.708350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.708350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.039401 (E_RNA) where: Base-Base interactions energy: -451.058 where: short stacking energy: -174.826 Base-Backbone interact. energy: -0.280 local terms energy: -153.618747 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -602.091467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.091467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.721928 (E_RNA) where: Base-Base interactions energy: -459.904 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.003 local terms energy: -142.815198 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -602.129913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.129913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563321 (E_RNA) where: Base-Base interactions energy: -449.501 where: short stacking energy: -175.138 Base-Backbone interact. energy: -0.001 local terms energy: -153.061688 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -47.937 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -591.184840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.517761 (E_RNA) where: Base-Base interactions energy: -436.588 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.004 local terms energy: -154.926252 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -48.841 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: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -577.100525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.100525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.275696 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.745 local terms energy: -149.308117 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -555.527469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.527469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.631572 (E_RNA) where: Base-Base interactions energy: -422.012 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.006 local terms energy: -133.613768 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -519.862751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.862751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.083275 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.027 local terms energy: -140.301883 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -625.019736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.019736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.639267 (E_RNA) where: Base-Base interactions energy: -452.958 where: short stacking energy: -179.080 Base-Backbone interact. energy: -0.000 local terms energy: -172.994476 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -620.236859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.236859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.713928 (E_RNA) where: Base-Base interactions energy: -462.410 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.001 local terms energy: -158.302998 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -604.536450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.536450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.633661 (E_RNA) where: Base-Base interactions energy: -455.419 where: short stacking energy: -172.374 Base-Backbone interact. energy: 1.092 local terms energy: -150.306869 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -610.399009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.399009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.693516 (E_RNA) where: Base-Base interactions energy: -445.919 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.001 local terms energy: -165.773606 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -604.111133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.111133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.337262 (E_RNA) where: Base-Base interactions energy: -446.827 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.241 local terms energy: -157.269238 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -607.269711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.269711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.649939 (E_RNA) where: Base-Base interactions energy: -443.838 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.002 local terms energy: -166.070307 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -592.038419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.038419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.285801 (E_RNA) where: Base-Base interactions energy: -448.199 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.009 local terms energy: -144.077568 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -49.620 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: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -583.623065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.623065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971688 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.575 local terms energy: -154.077881 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -48.582 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -566.746496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.746496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.600478 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.248 local terms energy: -136.490765 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -49.039 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: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -485.010341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.010341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.973293 (E_RNA) where: Base-Base interactions energy: -377.740 where: short stacking energy: -140.076 Base-Backbone interact. energy: -0.262 local terms energy: -108.971145 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -40.089 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: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -626.615234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.615234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.765269 (E_RNA) where: Base-Base interactions energy: -461.301 where: short stacking energy: -175.850 Base-Backbone interact. energy: -0.000 local terms energy: -167.332491 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -615.340144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.340144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.529483 (E_RNA) where: Base-Base interactions energy: -457.396 where: short stacking energy: -174.523 Base-Backbone interact. energy: -0.003 local terms energy: -158.131060 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -48.587 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -613.528323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.528323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.172389 (E_RNA) where: Base-Base interactions energy: -447.397 where: short stacking energy: -177.674 Base-Backbone interact. energy: -0.000 local terms energy: -166.774577 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -45.887 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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -614.983109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.983109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.125942 (E_RNA) where: Base-Base interactions energy: -457.747 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.045 local terms energy: -157.334113 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.363 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: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -599.171187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.171187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.706250 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.003 local terms energy: -158.964079 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -587.744041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.744041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952591 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.002 local terms energy: -151.150303 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -593.802173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.802173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.053174 (E_RNA) where: Base-Base interactions energy: -438.456 where: short stacking energy: -165.912 Base-Backbone interact. energy: 0.998 local terms energy: -156.946855 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -572.512864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.512864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.867449 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.001 local terms energy: -136.028175 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -46.048 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -562.641812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.641812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.076041 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.013 local terms energy: -139.258426 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -45.629 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: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -480.491446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.491446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.850593 (E_RNA) where: Base-Base interactions energy: -361.094 where: short stacking energy: -129.903 Base-Backbone interact. energy: 0.236 local terms energy: -120.992305 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -630.737870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.737870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.186156 (E_RNA) where: Base-Base interactions energy: -459.243 where: short stacking energy: -177.303 Base-Backbone interact. energy: -0.000 local terms energy: -171.942694 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -52.294 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -618.890065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.890065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.988845 (E_RNA) where: Base-Base interactions energy: -459.729 where: short stacking energy: -177.739 Base-Backbone interact. energy: -0.577 local terms energy: -158.683409 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -609.142267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.142267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.650371 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.002 local terms energy: -169.031480 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -603.475063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.732986 (E_RNA) where: Base-Base interactions energy: -445.889 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.000 local terms energy: -157.843719 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -46.843 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: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -599.903779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.903779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207560 (E_RNA) where: Base-Base interactions energy: -446.801 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.045 local terms energy: -153.361910 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -594.180336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.180336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.545376 (E_RNA) where: Base-Base interactions energy: -455.249 where: short stacking energy: -175.847 Base-Backbone interact. energy: -0.003 local terms energy: -139.910355 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -583.720722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.720722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769086 (E_RNA) where: Base-Base interactions energy: -438.883 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.002 local terms energy: -144.883743 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -47.172 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -575.810619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.810619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.978498 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.259 local terms energy: -152.353278 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.285 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: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -505.563614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.563614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.679058 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -137.522 Base-Backbone interact. energy: 0.089 local terms energy: -128.969024 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -540.201286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.201286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.654687 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.787 local terms energy: -139.121680 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -629.556224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.556224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.704715 (E_RNA) where: Base-Base interactions energy: -464.479 where: short stacking energy: -179.287 Base-Backbone interact. energy: -0.003 local terms energy: -165.222832 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.804 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: 147 Temperature: 0.950000 Total energy: -624.784257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.784257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.875962 (E_RNA) where: Base-Base interactions energy: -457.980 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.002 local terms energy: -166.894395 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -607.867917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.867917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.983983 (E_RNA) where: Base-Base interactions energy: -445.903 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.012 local terms energy: -162.068502 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -600.637774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.637774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.906205 (E_RNA) where: Base-Base interactions energy: -446.891 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.211 local terms energy: -153.804104 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -600.416968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.416968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540466 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.296 local terms energy: -161.372369 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.322 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -584.232443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.232443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.383334 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -168.759 Base-Backbone interact. energy: 0.155 local terms energy: -148.343211 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -48.965 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -583.430950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.430950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558584 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.005 local terms energy: -142.909340 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -573.096033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.096033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487904 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.133 local terms energy: -132.832706 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -47.296 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -499.238356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.238356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.082040 (E_RNA) where: Base-Base interactions energy: -386.858 where: short stacking energy: -146.319 Base-Backbone interact. energy: 3.340 local terms energy: -117.564335 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -36.601 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -527.644640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.644640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.848034 (E_RNA) where: Base-Base interactions energy: -401.366 where: short stacking energy: -143.089 Base-Backbone interact. energy: -0.019 local terms energy: -126.799978 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -624.663036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.663036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.945206 (E_RNA) where: Base-Base interactions energy: -455.258 where: short stacking energy: -176.192 Base-Backbone interact. energy: -0.589 local terms energy: -169.098030 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -618.601658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.601658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.055137 (E_RNA) where: Base-Base interactions energy: -456.601 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.287 local terms energy: -162.167435 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -617.159030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.159030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.278762 (E_RNA) where: Base-Base interactions energy: -460.834 where: short stacking energy: -177.728 Base-Backbone interact. energy: -0.002 local terms energy: -156.442955 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.783 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -600.302523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339460 (E_RNA) where: Base-Base interactions energy: -446.583 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.000 local terms energy: -153.756436 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -48.439 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: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -604.741693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.741693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.968245 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.001 local terms energy: -158.877629 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -587.849782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.849782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.279912 (E_RNA) where: Base-Base interactions energy: -442.287 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.260 local terms energy: -145.733330 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -49.741 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: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -576.377866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008096 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.001 local terms energy: -138.095591 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.244 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: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -574.154239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.850940 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.001 local terms energy: -143.706275 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -566.240406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.240406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.272434 (E_RNA) where: Base-Base interactions energy: -415.616 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.007 local terms energy: -151.649098 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -503.649226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.649226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.352930 (E_RNA) where: Base-Base interactions energy: -381.278 where: short stacking energy: -153.656 Base-Backbone interact. energy: 0.288 local terms energy: -125.363903 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -625.067443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.067443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.457160 (E_RNA) where: Base-Base interactions energy: -459.313 where: short stacking energy: -177.753 Base-Backbone interact. energy: -0.158 local terms energy: -165.985992 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -622.480835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.480835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.649550 (E_RNA) where: Base-Base interactions energy: -453.794 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.122 local terms energy: -168.733300 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -611.895585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.895585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.077507 (E_RNA) where: Base-Base interactions energy: -453.669 where: short stacking energy: -175.380 Base-Backbone interact. energy: -0.004 local terms energy: -158.405114 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -47.905 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: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -600.317050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.317050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.678583 (E_RNA) where: Base-Base interactions energy: -449.254 where: short stacking energy: -174.712 Base-Backbone interact. energy: -0.005 local terms energy: -151.419297 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -621.168271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.168271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.359312 (E_RNA) where: Base-Base interactions energy: -456.389 where: short stacking energy: -176.271 Base-Backbone interact. energy: -0.001 local terms energy: -164.969981 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -591.127553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.765787 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.585 local terms energy: -154.982785 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -584.165430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.165430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.906974 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.001 local terms energy: -146.920590 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -48.884 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: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -576.659876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.659876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.889090 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -163.537 Base-Backbone interact. energy: 0.734 local terms energy: -144.739679 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -47.248 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: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -574.420370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.147830 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.011 local terms energy: -148.904861 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -47.902 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: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -492.009958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.009958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.414944 (E_RNA) where: Base-Base interactions energy: -368.491 where: short stacking energy: -147.775 Base-Backbone interact. energy: 0.467 local terms energy: -129.391492 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -625.486847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.486847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.549712 (E_RNA) where: Base-Base interactions energy: -461.082 where: short stacking energy: -178.093 Base-Backbone interact. energy: -0.044 local terms energy: -164.424639 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -621.905535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.905535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.285691 (E_RNA) where: Base-Base interactions energy: -457.212 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.000 local terms energy: -165.073588 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -48.347 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: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -612.641722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.641722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.086288 (E_RNA) where: Base-Base interactions energy: -455.187 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.001 local terms energy: -157.898571 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -604.952016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.952016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.033425 (E_RNA) where: Base-Base interactions energy: -444.880 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.574 local terms energy: -159.578771 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -601.814888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.814888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.989518 (E_RNA) where: Base-Base interactions energy: -455.285 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.004 local terms energy: -146.901708 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -595.179889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.179889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.895206 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.000 local terms energy: -154.600376 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -50.307 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: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -578.173015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.555427 (E_RNA) where: Base-Base interactions energy: -426.231 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.001 local terms energy: -152.322616 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -51.325 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -568.992086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.992086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.002936 (E_RNA) where: Base-Base interactions energy: -420.835 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.122 local terms energy: -149.045936 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -569.725232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.725232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.932860 (E_RNA) where: Base-Base interactions energy: -435.374 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.001 local terms energy: -134.910090 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -508.094156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.094156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.813439 (E_RNA) where: Base-Base interactions energy: -364.170 where: short stacking energy: -133.023 Base-Backbone interact. energy: -0.071 local terms energy: -146.572256 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -626.132891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.132891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.182398 (E_RNA) where: Base-Base interactions energy: -464.273 where: short stacking energy: -177.016 Base-Backbone interact. energy: -0.203 local terms energy: -161.707132 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -622.598335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.598335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.787688 (E_RNA) where: Base-Base interactions energy: -456.827 where: short stacking energy: -180.402 Base-Backbone interact. energy: -0.000 local terms energy: -165.960274 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -610.639472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.639472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.106659 (E_RNA) where: Base-Base interactions energy: -446.681 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.000 local terms energy: -164.425086 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.215 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: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -609.907557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.907557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.185130 (E_RNA) where: Base-Base interactions energy: -446.372 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.001 local terms energy: -163.811591 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -593.499666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.499666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.833872 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.003 local terms energy: -159.057684 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.334 (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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -593.751091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.751091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.883394 (E_RNA) where: Base-Base interactions energy: -441.725 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.300 local terms energy: -151.858282 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.128 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: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -584.073460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.073460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342237 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.163 local terms energy: -150.439560 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -580.591618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.591618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.078678 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.002 local terms energy: -148.495572 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.882 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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -567.648373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.648373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.182241 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.002 local terms energy: -139.243417 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -46.240 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: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -465.844791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.844791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.689105 (E_RNA) where: Base-Base interactions energy: -338.792 where: short stacking energy: -132.098 Base-Backbone interact. energy: -0.042 local terms energy: -129.854816 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 2.844 (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: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -630.301469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.301469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.834904 (E_RNA) where: Base-Base interactions energy: -463.481 where: short stacking energy: -177.443 Base-Backbone interact. energy: -0.001 local terms energy: -168.320374 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -624.223236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.223236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.368761 (E_RNA) where: Base-Base interactions energy: -461.275 where: short stacking energy: -179.040 Base-Backbone interact. energy: -0.007 local terms energy: -163.086431 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -619.270473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.270473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.691895 (E_RNA) where: Base-Base interactions energy: -456.510 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.001 local terms energy: -163.180917 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -616.753150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.753150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.953375 (E_RNA) where: Base-Base interactions energy: -458.319 where: short stacking energy: -176.856 Base-Backbone interact. energy: -0.001 local terms energy: -158.634045 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -600.878903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.878903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.375692 (E_RNA) where: Base-Base interactions energy: -447.355 where: short stacking energy: -175.335 Base-Backbone interact. energy: -0.156 local terms energy: -153.964208 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -598.734738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.871411 (E_RNA) where: Base-Base interactions energy: -446.055 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.015 local terms energy: -152.800746 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -51.003 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -581.838998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.838998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034073 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.000 local terms energy: -147.005713 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -47.916 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: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -579.628933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.628933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304971 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.002 local terms energy: -150.732608 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -48.836 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: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -553.963818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.963818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.601797 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.239 local terms energy: -132.701977 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -47.506 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: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -490.007383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.007383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.067504 (E_RNA) where: Base-Base interactions energy: -366.372 where: short stacking energy: -122.205 Base-Backbone interact. energy: 1.623 local terms energy: -127.317746 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -633.537058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.537058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.836139 (E_RNA) where: Base-Base interactions energy: -469.043 where: short stacking energy: -177.220 Base-Backbone interact. energy: -0.290 local terms energy: -164.503645 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -51.074 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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -620.722621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.722621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.971885 (E_RNA) where: Base-Base interactions energy: -463.701 where: short stacking energy: -179.228 Base-Backbone interact. energy: -0.001 local terms energy: -157.270030 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -611.333094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.333094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.061070 (E_RNA) where: Base-Base interactions energy: -453.537 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.002 local terms energy: -158.521635 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -607.393231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.393231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.176394 (E_RNA) where: Base-Base interactions energy: -453.359 where: short stacking energy: -176.054 Base-Backbone interact. energy: -0.005 local terms energy: -154.888671 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.783 (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: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -613.024608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.024608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.216829 (E_RNA) where: Base-Base interactions energy: -463.592 where: short stacking energy: -179.806 Base-Backbone interact. energy: -0.001 local terms energy: -149.624355 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -599.013845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.013845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361522 (E_RNA) where: Base-Base interactions energy: -442.851 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.001 local terms energy: -156.508879 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -46.564 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -585.569738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.569738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.758038 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.001 local terms energy: -140.784434 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -48.673 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: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -590.282237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779466 (E_RNA) where: Base-Base interactions energy: -446.190 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.001 local terms energy: -144.588715 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -46.882 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -580.496404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.496404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702244 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.005 local terms energy: -146.183952 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -46.057 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: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -497.268825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.268825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.088686 (E_RNA) where: Base-Base interactions energy: -384.143 where: short stacking energy: -140.277 Base-Backbone interact. energy: 0.242 local terms energy: -114.187841 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -635.940560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.940560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.117713 (E_RNA) where: Base-Base interactions energy: -468.659 where: short stacking energy: -184.042 Base-Backbone interact. energy: -0.002 local terms energy: -167.457158 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -631.771959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.771959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.976473 (E_RNA) where: Base-Base interactions energy: -465.240 where: short stacking energy: -179.715 Base-Backbone interact. energy: -0.000 local terms energy: -166.736692 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -50.004 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: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -608.191928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.191928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.391618 (E_RNA) where: Base-Base interactions energy: -451.721 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.031 local terms energy: -156.639768 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -605.128400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.128400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.423410 (E_RNA) where: Base-Base interactions energy: -444.305 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.002 local terms energy: -161.116834 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -606.872239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.872239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.952387 (E_RNA) where: Base-Base interactions energy: -449.962 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.000 local terms energy: -156.989717 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.604 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -592.237231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.237231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.745730 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.004 local terms energy: -152.988964 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -574.917573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.917573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510520 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -160.001 Base-Backbone interact. energy: 0.290 local terms energy: -141.262128 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -582.530422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785053 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.041 local terms energy: -145.636461 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -47.658 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -568.800736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.299652 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.001 local terms energy: -142.037041 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.111 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: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -498.929758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.929758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.744368 (E_RNA) where: Base-Base interactions energy: -368.322 where: short stacking energy: -139.256 Base-Backbone interact. energy: 0.075 local terms energy: -131.497166 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -630.074903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.074903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.401426 (E_RNA) where: Base-Base interactions energy: -457.616 where: short stacking energy: -177.195 Base-Backbone interact. energy: -0.279 local terms energy: -172.506023 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -621.995509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.995509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.240980 (E_RNA) where: Base-Base interactions energy: -465.891 where: short stacking energy: -177.646 Base-Backbone interact. energy: -0.000 local terms energy: -156.349928 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -610.003423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.003423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.249630 (E_RNA) where: Base-Base interactions energy: -450.007 where: short stacking energy: -175.296 Base-Backbone interact. energy: -0.082 local terms energy: -160.160280 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -606.829759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.829759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.007782 (E_RNA) where: Base-Base interactions energy: -451.804 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.001 local terms energy: -155.372473 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -591.681178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.681178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.332967 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.003 local terms energy: -153.095087 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -595.264198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.264198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426146 (E_RNA) where: Base-Base interactions energy: -442.888 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.005 local terms energy: -152.533474 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -49.311 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: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -599.615817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.615817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.879629 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.547 local terms energy: -161.296591 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -583.859972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.859972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.396484 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.001 local terms energy: -150.508430 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -569.405246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.405246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.728221 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.003 local terms energy: -134.552948 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -47.944 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: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -485.500800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.500800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.435673 (E_RNA) where: Base-Base interactions energy: -360.547 where: short stacking energy: -139.547 Base-Backbone interact. energy: -0.020 local terms energy: -126.867816 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -628.297646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.297646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.633239 (E_RNA) where: Base-Base interactions energy: -458.090 where: short stacking energy: -176.522 Base-Backbone interact. energy: -0.009 local terms energy: -170.533978 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -51.380 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: 156 Temperature: 0.950000 Total energy: -614.505737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.505737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.675576 (E_RNA) where: Base-Base interactions energy: -459.013 where: short stacking energy: -180.059 Base-Backbone interact. energy: -0.019 local terms energy: -155.642859 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -49.625 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -604.445078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.445078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.952215 (E_RNA) where: Base-Base interactions energy: -445.750 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.631 local terms energy: -161.730593 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -605.672130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.672130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.947055 (E_RNA) where: Base-Base interactions energy: -446.501 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.042 local terms energy: -159.911715 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -597.275407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.275407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.682385 (E_RNA) where: Base-Base interactions energy: -446.537 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.003 local terms energy: -151.141781 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -50.035 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: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -586.499453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.371768 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.000 local terms energy: -153.510740 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -580.658170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.944665 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.165 local terms energy: -144.653764 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -49.000 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -581.698814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.698814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.098160 (E_RNA) where: Base-Base interactions energy: -437.668 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.413 local terms energy: -144.081814 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -575.134116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.134116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334958 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.006 local terms energy: -143.353890 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -51.560 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: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -494.026170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.026170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.413048 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -139.875 Base-Backbone interact. energy: -0.302 local terms energy: -108.521615 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -624.983051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.983051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.385958 (E_RNA) where: Base-Base interactions energy: -462.596 where: short stacking energy: -180.816 Base-Backbone interact. energy: -0.001 local terms energy: -162.788945 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -612.768806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.768806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.091120 (E_RNA) where: Base-Base interactions energy: -454.532 where: short stacking energy: -177.493 Base-Backbone interact. energy: -0.042 local terms energy: -158.913248 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -613.375955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.375955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.451209 (E_RNA) where: Base-Base interactions energy: -452.337 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.000 local terms energy: -161.113939 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -601.174483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.174483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.858161 (E_RNA) where: Base-Base interactions energy: -450.907 where: short stacking energy: -173.191 Base-Backbone interact. energy: -0.211 local terms energy: -150.739658 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -596.646206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.646206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.878792 (E_RNA) where: Base-Base interactions energy: -438.780 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.002 local terms energy: -158.639718 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -594.113204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.619887 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.043 local terms energy: -155.694200 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -573.458958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827628 (E_RNA) where: Base-Base interactions energy: -436.122 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.003 local terms energy: -137.702679 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -48.103 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: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -581.838167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.838167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103180 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.487 local terms energy: -151.263409 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -46.080 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: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -578.425035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.425035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364579 (E_RNA) where: Base-Base interactions energy: -438.905 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.001 local terms energy: -142.799706 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -494.625324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.625324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.383025 (E_RNA) where: Base-Base interactions energy: -374.272 where: short stacking energy: -133.139 Base-Backbone interact. energy: 2.814 local terms energy: -125.924828 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -620.789722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.789722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.162804 (E_RNA) where: Base-Base interactions energy: -458.413 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.041 local terms energy: -162.708694 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -620.585256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.585256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.746246 (E_RNA) where: Base-Base interactions energy: -455.544 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.001 local terms energy: -165.200923 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -615.985085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.985085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.081412 (E_RNA) where: Base-Base interactions energy: -456.802 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.122 local terms energy: -159.157455 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -48.713 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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -606.607938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.607938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.691632 (E_RNA) where: Base-Base interactions energy: -452.239 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.001 local terms energy: -154.451851 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.650 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: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -604.186525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.186525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.427302 (E_RNA) where: Base-Base interactions energy: -449.533 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.000 local terms energy: -154.894077 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -51.024 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: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -598.709110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.709110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.791380 (E_RNA) where: Base-Base interactions energy: -446.979 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.043 local terms energy: -151.769401 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -49.940 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: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -585.347770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.347770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.612490 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.579 local terms energy: -146.610788 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.045 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: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -602.221470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.743047 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.216 local terms energy: -160.624864 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.621 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: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -586.103802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.103802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.553428 (E_RNA) where: Base-Base interactions energy: -440.523 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.001 local terms energy: -147.567544 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -499.410981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.410981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.928431 (E_RNA) where: Base-Base interactions energy: -373.884 where: short stacking energy: -142.180 Base-Backbone interact. energy: 0.434 local terms energy: -127.479245 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -37.438 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: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -623.431712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.431712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.462885 (E_RNA) where: Base-Base interactions energy: -457.537 where: short stacking energy: -174.180 Base-Backbone interact. energy: -0.000 local terms energy: -165.925757 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -622.607086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.607086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.979557 (E_RNA) where: Base-Base interactions energy: -455.851 where: short stacking energy: -172.951 Base-Backbone interact. energy: -0.000 local terms energy: -167.945563 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.372 (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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -625.329165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.329165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.458808 (E_RNA) where: Base-Base interactions energy: -462.333 where: short stacking energy: -177.561 Base-Backbone interact. energy: -0.001 local terms energy: -163.124336 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -49.835 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: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -593.947816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.947816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.048398 (E_RNA) where: Base-Base interactions energy: -445.647 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.020 local terms energy: -148.380841 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -590.898624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.898624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.588909 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.289 local terms energy: -147.816006 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -594.452333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.452333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.643181 (E_RNA) where: Base-Base interactions energy: -439.717 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.011 local terms energy: -154.915512 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -586.890456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293798 (E_RNA) where: Base-Base interactions energy: -440.809 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.001 local terms energy: -146.483943 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -584.688819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.688819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.122902 (E_RNA) where: Base-Base interactions energy: -429.113 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.166 local terms energy: -157.597983 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -587.475573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.475573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933967 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.002 local terms energy: -156.128291 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.721 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: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -474.994415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.994415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.367912 (E_RNA) where: Base-Base interactions energy: -356.799 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.754 local terms energy: -122.814795 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -633.020976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.020976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.283981 (E_RNA) where: Base-Base interactions energy: -462.140 where: short stacking energy: -181.263 Base-Backbone interact. energy: -0.166 local terms energy: -170.977950 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -620.049115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.049115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.459809 (E_RNA) where: Base-Base interactions energy: -463.982 where: short stacking energy: -180.600 Base-Backbone interact. energy: -0.000 local terms energy: -156.477639 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -612.027208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.027208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.297126 (E_RNA) where: Base-Base interactions energy: -455.827 where: short stacking energy: -174.483 Base-Backbone interact. energy: -0.574 local terms energy: -155.895306 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -599.866700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.866700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.033731 (E_RNA) where: Base-Base interactions energy: -446.669 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.048 local terms energy: -153.317165 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -49.668 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: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -595.198967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.198967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361315 (E_RNA) where: Base-Base interactions energy: -451.856 where: short stacking energy: -174.084 Base-Backbone interact. energy: -0.001 local terms energy: -144.092535 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -583.339801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.339801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.807973 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.602 local terms energy: -149.494091 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -584.205594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.595112 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.156 local terms energy: -157.604180 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.309 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: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -575.367617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.367617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.639906 (E_RNA) where: Base-Base interactions energy: -442.611 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.001 local terms energy: -133.027280 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.575 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: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -574.766508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.766508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183601 (E_RNA) where: Base-Base interactions energy: -428.529 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.012 local terms energy: -146.643476 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.767 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: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -471.043388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.043388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.372109 (E_RNA) where: Base-Base interactions energy: -362.356 where: short stacking energy: -128.046 Base-Backbone interact. energy: 1.567 local terms energy: -111.583234 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -630.986019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.986019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.285765 (E_RNA) where: Base-Base interactions energy: -463.940 where: short stacking energy: -180.191 Base-Backbone interact. energy: -0.000 local terms energy: -167.345433 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -625.047574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.047574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.244513 (E_RNA) where: Base-Base interactions energy: -462.780 where: short stacking energy: -179.427 Base-Backbone interact. energy: -0.243 local terms energy: -162.221101 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -613.696247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.696247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.839878 (E_RNA) where: Base-Base interactions energy: -448.438 where: short stacking energy: -167.913 Base-Backbone interact. energy: 0.152 local terms energy: -165.554018 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.012 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -607.365467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.365467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.090468 (E_RNA) where: Base-Base interactions energy: -455.232 where: short stacking energy: -176.327 Base-Backbone interact. energy: -0.002 local terms energy: -152.855969 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -600.559294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.559294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.620993 (E_RNA) where: Base-Base interactions energy: -449.650 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.003 local terms energy: -150.967436 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -49.957 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: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -584.007174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.276401 (E_RNA) where: Base-Base interactions energy: -443.472 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.075 local terms energy: -141.026326 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -575.448677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.448677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.819411 (E_RNA) where: Base-Base interactions energy: -441.055 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.046 local terms energy: -134.718412 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.741 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: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -600.827392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.827392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.153720 (E_RNA) where: Base-Base interactions energy: -448.922 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.009 local terms energy: -152.222417 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -50.507 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: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -575.504178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.504178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894274 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.239 local terms energy: -138.988667 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -503.952558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.952558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.259985 (E_RNA) where: Base-Base interactions energy: -374.844 where: short stacking energy: -143.282 Base-Backbone interact. energy: 0.549 local terms energy: -131.964506 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -627.478860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.478860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.749332 (E_RNA) where: Base-Base interactions energy: -462.228 where: short stacking energy: -179.020 Base-Backbone interact. energy: -0.002 local terms energy: -165.518716 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.033 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: 162 Temperature: 0.950000 Total energy: -623.431946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.431946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.565050 (E_RNA) where: Base-Base interactions energy: -461.235 where: short stacking energy: -174.621 Base-Backbone interact. energy: -0.000 local terms energy: -162.330091 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -616.498458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.498458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.126507 (E_RNA) where: Base-Base interactions energy: -454.090 where: short stacking energy: -178.021 Base-Backbone interact. energy: -0.010 local terms energy: -163.026080 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -612.379281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.379281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.873131 (E_RNA) where: Base-Base interactions energy: -456.905 where: short stacking energy: -175.189 Base-Backbone interact. energy: -0.041 local terms energy: -155.926825 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -47.141 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: 162 Temperature: 1.100000 Total energy: -576.244636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.244636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.500571 (E_RNA) where: Base-Base interactions energy: -422.033 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.183 local terms energy: -154.284340 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -590.586675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.697188 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.245 local terms energy: -148.088854 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -581.359209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.359209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.456506 (E_RNA) where: Base-Base interactions energy: -438.668 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.001 local terms energy: -142.786829 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -46.618 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -573.661299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.661299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.974083 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.032 local terms energy: -142.396954 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.332 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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -566.318455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.318455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.660994 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.001 local terms energy: -134.935422 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -46.388 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: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -456.652503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.652503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.453547 (E_RNA) where: Base-Base interactions energy: -339.963 where: short stacking energy: -124.687 Base-Backbone interact. energy: 0.286 local terms energy: -124.775682 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -622.256810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.256810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.372228 (E_RNA) where: Base-Base interactions energy: -463.482 where: short stacking energy: -178.539 Base-Backbone interact. energy: -0.280 local terms energy: -158.610199 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.757 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -620.320634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.320634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.623905 (E_RNA) where: Base-Base interactions energy: -459.657 where: short stacking energy: -177.900 Base-Backbone interact. energy: -0.577 local terms energy: -160.389487 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.302 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: 163 Temperature: 1.000000 Total energy: -610.267330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.267330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.608504 (E_RNA) where: Base-Base interactions energy: -454.468 where: short stacking energy: -175.399 Base-Backbone interact. energy: -0.089 local terms energy: -156.051153 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.327 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: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -590.845732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.845732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.119841 (E_RNA) where: Base-Base interactions energy: -448.683 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.002 local terms energy: -142.897153 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -595.330173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.864935 (E_RNA) where: Base-Base interactions energy: -438.390 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.001 local terms energy: -157.474194 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -596.629860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.629860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.949103 (E_RNA) where: Base-Base interactions energy: -441.343 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.001 local terms energy: -155.605298 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.717 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: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -587.146386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.650531 (E_RNA) where: Base-Base interactions energy: -446.117 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.004 local terms energy: -141.529523 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -583.316870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.316870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.783838 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.001 local terms energy: -149.373311 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -563.429089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.429089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.891978 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.217 local terms energy: -133.830560 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -482.106836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.106836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.103946 (E_RNA) where: Base-Base interactions energy: -371.536 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.080 local terms energy: -112.487951 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -624.490730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.490730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.636707 (E_RNA) where: Base-Base interactions energy: -459.704 where: short stacking energy: -177.074 Base-Backbone interact. energy: -0.048 local terms energy: -164.884575 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -620.258243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.258243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.410638 (E_RNA) where: Base-Base interactions energy: -454.462 where: short stacking energy: -177.152 Base-Backbone interact. energy: -0.007 local terms energy: -165.941563 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -51.392 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -607.308890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.308890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.758833 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.041 local terms energy: -165.266907 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -51.517 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: 164 Temperature: 1.050000 Total energy: -585.322789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.398553 (E_RNA) where: Base-Base interactions energy: -436.659 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.002 local terms energy: -149.292987 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -597.090128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.090128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.309528 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.042 local terms energy: -156.011419 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -590.698548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.698548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.954777 (E_RNA) where: Base-Base interactions energy: -436.555 where: short stacking energy: -167.741 Base-Backbone interact. energy: 0.627 local terms energy: -155.026471 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -590.387377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.387377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.820254 (E_RNA) where: Base-Base interactions energy: -451.015 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.003 local terms energy: -139.802366 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -46.370 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: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -571.072160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.072160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383981 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.281 local terms energy: -143.087570 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -505.013152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.013152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.347617 (E_RNA) where: Base-Base interactions energy: -374.196 where: short stacking energy: -139.768 Base-Backbone interact. energy: -0.047 local terms energy: -132.105069 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -550.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.907489 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.123 local terms energy: -123.213815 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -44.336 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: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -617.117337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.117337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.513660 (E_RNA) where: Base-Base interactions energy: -453.549 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.001 local terms energy: -163.962847 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -614.961435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.961435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.266252 (E_RNA) where: Base-Base interactions energy: -458.600 where: short stacking energy: -177.415 Base-Backbone interact. energy: -0.042 local terms energy: -156.624507 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.012 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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -613.817574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.817574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.248441 (E_RNA) where: Base-Base interactions energy: -453.465 where: short stacking energy: -174.346 Base-Backbone interact. energy: -0.157 local terms energy: -160.625954 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -598.333128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.333128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.635378 (E_RNA) where: Base-Base interactions energy: -447.652 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.002 local terms energy: -151.266474 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -596.935358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.935358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.425282 (E_RNA) where: Base-Base interactions energy: -448.596 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.042 local terms energy: -148.787387 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -47.384 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: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -588.000534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.603108 (E_RNA) where: Base-Base interactions energy: -434.216 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.024 local terms energy: -154.362828 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -48.895 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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -594.058424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.058424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.455662 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.005 local terms energy: -162.071676 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -48.568 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: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -565.800866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.800866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.131401 (E_RNA) where: Base-Base interactions energy: -427.890 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.003 local terms energy: -138.238328 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -47.482 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: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -505.428931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.428931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.825439 (E_RNA) where: Base-Base interactions energy: -378.063 where: short stacking energy: -144.802 Base-Backbone interact. energy: 0.289 local terms energy: -129.051932 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -34.149 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: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -562.078574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.078574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.770332 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.015 local terms energy: -132.675347 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -622.480895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.480895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.513323 (E_RNA) where: Base-Base interactions energy: -469.078 where: short stacking energy: -176.233 Base-Backbone interact. energy: -0.122 local terms energy: -153.312824 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -613.967229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.967229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.166778 (E_RNA) where: Base-Base interactions energy: -457.098 where: short stacking energy: -175.513 Base-Backbone interact. energy: -0.575 local terms energy: -156.493739 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -47.945 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -605.251169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.251169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.650512 (E_RNA) where: Base-Base interactions energy: -444.025 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.035 local terms energy: -161.781920 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -595.545110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.545110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929331 (E_RNA) where: Base-Base interactions energy: -450.038 where: short stacking energy: -175.895 Base-Backbone interact. energy: -0.003 local terms energy: -145.888946 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -604.069038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.069038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.382535 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -173.141 Base-Backbone interact. energy: -0.000 local terms energy: -161.500796 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -48.853 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -598.642876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.642876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.012829 (E_RNA) where: Base-Base interactions energy: -444.007 where: short stacking energy: -173.861 Base-Backbone interact. energy: -0.048 local terms energy: -154.957491 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -47.335 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -585.645619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.645619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015355 (E_RNA) where: Base-Base interactions energy: -442.613 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.138 local terms energy: -143.264739 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -50.610 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: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -565.510616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.510616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.759824 (E_RNA) where: Base-Base interactions energy: -430.817 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.005 local terms energy: -134.938306 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -50.410 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -576.678955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.678955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.070338 (E_RNA) where: Base-Base interactions energy: -428.357 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.006 local terms energy: -148.706804 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -47.289 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: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -491.768721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.768721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.892211 (E_RNA) where: Base-Base interactions energy: -370.526 where: short stacking energy: -129.628 Base-Backbone interact. energy: 2.560 local terms energy: -125.234696 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -627.582888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.582888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.866014 (E_RNA) where: Base-Base interactions energy: -465.180 where: short stacking energy: -182.214 Base-Backbone interact. energy: -0.284 local terms energy: -162.402696 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -49.138 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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -608.718860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.136278 (E_RNA) where: Base-Base interactions energy: -450.499 where: short stacking energy: -176.649 Base-Backbone interact. energy: -0.001 local terms energy: -158.636785 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -603.977167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.977167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.155271 (E_RNA) where: Base-Base interactions energy: -445.588 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.002 local terms energy: -158.564679 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.655 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: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -613.990634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.990634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.128458 (E_RNA) where: Base-Base interactions energy: -456.080 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.122 local terms energy: -157.926183 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -603.978328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.978328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.201244 (E_RNA) where: Base-Base interactions energy: -447.610 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.001 local terms energy: -156.590653 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -589.695679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269062 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.115 local terms energy: -151.806255 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -48.731 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -585.365996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.365996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540801 (E_RNA) where: Base-Base interactions energy: -441.833 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.001 local terms energy: -143.706772 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -49.738 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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -583.791967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.791967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.874509 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.211 local terms energy: -146.153028 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.083 (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: 167 Temperature: 1.300000 Total energy: -561.508585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.508585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.192692 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.003 local terms energy: -145.551131 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -48.604 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: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -502.254097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.254097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.392439 (E_RNA) where: Base-Base interactions energy: -383.738 where: short stacking energy: -145.208 Base-Backbone interact. energy: 1.935 local terms energy: -122.589715 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -35.241 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -620.706310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.706310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.067878 (E_RNA) where: Base-Base interactions energy: -456.417 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.001 local terms energy: -164.649775 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -611.208186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.208186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.467288 (E_RNA) where: Base-Base interactions energy: -451.396 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.025 local terms energy: -160.391533 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.259 (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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -610.754212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.754212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.220437 (E_RNA) where: Base-Base interactions energy: -449.444 where: short stacking energy: -174.024 Base-Backbone interact. energy: -0.000 local terms energy: -161.776039 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -601.892749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.892749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.055715 (E_RNA) where: Base-Base interactions energy: -451.110 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.001 local terms energy: -150.944757 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -610.144131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.144131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.559303 (E_RNA) where: Base-Base interactions energy: -458.314 where: short stacking energy: -180.333 Base-Backbone interact. energy: -0.002 local terms energy: -152.242841 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.028 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: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -585.041001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170647 (E_RNA) where: Base-Base interactions energy: -443.915 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.290 local terms energy: -140.965596 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -587.802384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.802384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.468946 (E_RNA) where: Base-Base interactions energy: -441.021 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.008 local terms energy: -148.193726 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -576.143361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602036 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.369 local terms energy: -148.693994 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -51.023 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: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -562.524244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.524244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.395476 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.006 local terms energy: -133.528275 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -492.400098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.400098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.069106 (E_RNA) where: Base-Base interactions energy: -385.459 where: short stacking energy: -144.272 Base-Backbone interact. energy: 0.949 local terms energy: -108.558264 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -36.851 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: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -625.815538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.815538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.544797 (E_RNA) where: Base-Base interactions energy: -457.428 where: short stacking energy: -176.504 Base-Backbone interact. energy: -0.042 local terms energy: -169.075168 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -52.141 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: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -625.152368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.152368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.327125 (E_RNA) where: Base-Base interactions energy: -455.784 where: short stacking energy: -175.388 Base-Backbone interact. energy: -0.122 local terms energy: -169.421457 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -50.526 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: 169 Temperature: 1.000000 Total energy: -620.257168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.257168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.493375 (E_RNA) where: Base-Base interactions energy: -455.520 where: short stacking energy: -178.493 Base-Backbone interact. energy: -0.217 local terms energy: -165.533996 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -598.824417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.824417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.168634 (E_RNA) where: Base-Base interactions energy: -455.302 where: short stacking energy: -176.517 Base-Backbone interact. energy: -0.005 local terms energy: -143.861954 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -602.321812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.321812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.643765 (E_RNA) where: Base-Base interactions energy: -448.976 where: short stacking energy: -175.531 Base-Backbone interact. energy: -0.591 local terms energy: -153.076590 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -597.771878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049582 (E_RNA) where: Base-Base interactions energy: -444.748 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.000 local terms energy: -153.301064 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -580.936176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.936176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759267 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.401 local terms energy: -149.710408 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -579.184234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.184234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.804042 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.001 local terms energy: -138.296214 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -46.847 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -578.487328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.487328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692100 (E_RNA) where: Base-Base interactions energy: -434.631 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.521 local terms energy: -143.539953 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -49.990 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: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -496.888147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.888147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.075575 (E_RNA) where: Base-Base interactions energy: -382.398 where: short stacking energy: -142.286 Base-Backbone interact. energy: -0.379 local terms energy: -116.298272 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -36.173 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: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -633.183660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.183660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.397095 (E_RNA) where: Base-Base interactions energy: -471.676 where: short stacking energy: -179.800 Base-Backbone interact. energy: -0.001 local terms energy: -161.720423 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -51.514 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: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -617.183170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.183170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.369779 (E_RNA) where: Base-Base interactions energy: -460.187 where: short stacking energy: -176.538 Base-Backbone interact. energy: -0.001 local terms energy: -157.181795 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -612.725689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.725689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.082824 (E_RNA) where: Base-Base interactions energy: -455.060 where: short stacking energy: -172.944 Base-Backbone interact. energy: -0.300 local terms energy: -157.723626 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -46.837 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: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -611.195655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.195655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.919633 (E_RNA) where: Base-Base interactions energy: -446.854 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.467 local terms energy: -164.599001 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -607.838292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.838292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.210099 (E_RNA) where: Base-Base interactions energy: -458.649 where: short stacking energy: -178.247 Base-Backbone interact. energy: -0.002 local terms energy: -149.558477 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -596.058437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.058437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663719 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.574 local terms energy: -154.103662 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -597.425303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.425303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.781769 (E_RNA) where: Base-Base interactions energy: -445.706 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.050 local terms energy: -152.026540 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -48.644 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: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -576.576619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.576619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.121609 (E_RNA) where: Base-Base interactions energy: -429.051 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.003 local terms energy: -148.068159 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -568.512654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.512654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859369 (E_RNA) where: Base-Base interactions energy: -430.529 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.210 local terms energy: -138.120532 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -47.597 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -500.935336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.935336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.548934 (E_RNA) where: Base-Base interactions energy: -379.437 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.380 local terms energy: -122.772263 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -630.965096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.965096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.308722 (E_RNA) where: Base-Base interactions energy: -451.743 where: short stacking energy: -178.974 Base-Backbone interact. energy: -0.002 local terms energy: -179.563726 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -617.916303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.916303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.101897 (E_RNA) where: Base-Base interactions energy: -457.844 where: short stacking energy: -178.517 Base-Backbone interact. energy: -0.006 local terms energy: -160.251502 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.585 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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -617.421462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.421462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.942353 (E_RNA) where: Base-Base interactions energy: -461.069 where: short stacking energy: -181.307 Base-Backbone interact. energy: -0.332 local terms energy: -156.540534 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -51.435 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: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -602.436938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.436938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.684036 (E_RNA) where: Base-Base interactions energy: -449.763 where: short stacking energy: -175.024 Base-Backbone interact. energy: -0.288 local terms energy: -152.633214 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -47.952 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -603.681321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.681321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.953936 (E_RNA) where: Base-Base interactions energy: -447.408 where: short stacking energy: -175.085 Base-Backbone interact. energy: -0.579 local terms energy: -155.966531 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -591.916326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.916326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.363156 (E_RNA) where: Base-Base interactions energy: -444.211 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.041 local terms energy: -148.111242 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -49.137 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: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -585.565801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.565801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.885430 (E_RNA) where: Base-Base interactions energy: -438.053 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.030 local terms energy: -147.802049 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -48.752 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: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -580.032742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.032742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.564408 (E_RNA) where: Base-Base interactions energy: -420.011 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.003 local terms energy: -160.550204 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.496 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: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -565.883866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.883866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.674933 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.001 local terms energy: -151.421836 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -497.499617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.499617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.057283 (E_RNA) where: Base-Base interactions energy: -377.804 where: short stacking energy: -142.582 Base-Backbone interact. energy: 0.558 local terms energy: -121.811274 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -629.503634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.503634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.993300 (E_RNA) where: Base-Base interactions energy: -463.266 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.002 local terms energy: -166.725211 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -51.571 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: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -628.017487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.017487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.146967 (E_RNA) where: Base-Base interactions energy: -461.223 where: short stacking energy: -174.324 Base-Backbone interact. energy: -0.000 local terms energy: -166.923791 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -50.155 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: 172 Temperature: 1.000000 Total energy: -610.070367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.070367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.426156 (E_RNA) where: Base-Base interactions energy: -450.321 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.001 local terms energy: -160.242380 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.356 (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: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -607.091891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.091891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.425544 (E_RNA) where: Base-Base interactions energy: -446.233 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.000 local terms energy: -161.192498 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -604.635922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.635922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732066 (E_RNA) where: Base-Base interactions energy: -447.714 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.001 local terms energy: -157.017645 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -49.354 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -596.928227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.928227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.399419 (E_RNA) where: Base-Base interactions energy: -453.291 where: short stacking energy: -175.379 Base-Backbone interact. energy: 0.260 local terms energy: -144.670818 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -586.053290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.053290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.209879 (E_RNA) where: Base-Base interactions energy: -431.125 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.001 local terms energy: -155.083527 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.493 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: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -579.004933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.004933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854490 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.003 local terms energy: -150.297166 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -566.386628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.119488 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.042 local terms energy: -134.667525 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -48.077 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -493.742170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.742170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.992109 (E_RNA) where: Base-Base interactions energy: -369.778 where: short stacking energy: -139.442 Base-Backbone interact. energy: -0.276 local terms energy: -125.938569 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 2.250 (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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -631.058605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.058605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.238363 (E_RNA) where: Base-Base interactions energy: -462.087 where: short stacking energy: -180.479 Base-Backbone interact. energy: -0.006 local terms energy: -169.174547 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -615.127223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.127223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.354533 (E_RNA) where: Base-Base interactions energy: -455.696 where: short stacking energy: -176.334 Base-Backbone interact. energy: -0.300 local terms energy: -159.358871 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -608.298266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.298266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.358219 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.042 local terms energy: -162.870749 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -614.937461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.937461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.654709 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.335 local terms energy: -168.936879 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -595.781399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.781399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.022241 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.004 local terms energy: -157.117630 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -594.371217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.371217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.730805 (E_RNA) where: Base-Base interactions energy: -436.815 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.020 local terms energy: -157.896584 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -51.622 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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -582.964497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.964497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.265562 (E_RNA) where: Base-Base interactions energy: -438.579 where: short stacking energy: -163.546 Base-Backbone interact. energy: 0.162 local terms energy: -145.104370 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -567.583653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.583653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.578594 (E_RNA) where: Base-Base interactions energy: -424.011 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.442 local terms energy: -144.125716 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -569.445388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.445388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657565 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.002 local terms energy: -146.800407 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -480.946948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.946948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.862363 (E_RNA) where: Base-Base interactions energy: -372.340 where: short stacking energy: -134.221 Base-Backbone interact. energy: -0.259 local terms energy: -109.262814 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -35.215 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -629.008450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.008450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.433181 (E_RNA) where: Base-Base interactions energy: -452.012 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.216 local terms energy: -177.205018 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -51.308 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: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -611.436223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.436223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.688911 (E_RNA) where: Base-Base interactions energy: -452.043 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.009 local terms energy: -160.032261 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -607.769345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.543969 (E_RNA) where: Base-Base interactions energy: -441.290 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.680 local terms energy: -166.574038 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -51.570 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: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -610.700244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.700244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.759555 (E_RNA) where: Base-Base interactions energy: -447.739 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.002 local terms energy: -163.133399 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -609.288372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.288372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.500889 (E_RNA) where: Base-Base interactions energy: -450.289 where: short stacking energy: -174.392 Base-Backbone interact. energy: -0.165 local terms energy: -159.046817 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.880 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: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -592.082777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.082777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.264330 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.007 local terms energy: -151.737754 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.601 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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -584.507430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.507430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.562283 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.004 local terms energy: -142.891088 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -47.954 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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -579.462717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.462717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.760762 (E_RNA) where: Base-Base interactions energy: -433.007 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.002 local terms energy: -148.476338 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -569.872154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.387903 (E_RNA) where: Base-Base interactions energy: -427.396 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.025 local terms energy: -142.966328 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.648 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: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -473.849921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.849921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.062161 (E_RNA) where: Base-Base interactions energy: -365.280 where: short stacking energy: -133.435 Base-Backbone interact. energy: 2.676 local terms energy: -113.458687 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -625.017425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.017425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.272276 (E_RNA) where: Base-Base interactions energy: -464.615 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.575 local terms energy: -161.549017 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -619.469044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.469044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.813233 (E_RNA) where: Base-Base interactions energy: -454.437 where: short stacking energy: -173.502 Base-Backbone interact. energy: -0.064 local terms energy: -165.761532 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -609.716910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.716910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.364561 (E_RNA) where: Base-Base interactions energy: -450.562 where: short stacking energy: -177.230 Base-Backbone interact. energy: -0.001 local terms energy: -161.355353 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -612.060758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.060758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.725694 (E_RNA) where: Base-Base interactions energy: -460.752 where: short stacking energy: -174.205 Base-Backbone interact. energy: -0.000 local terms energy: -151.973294 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -601.883238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.883238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.181126 (E_RNA) where: Base-Base interactions energy: -445.053 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.122 local terms energy: -157.006211 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -584.418223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.418223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.518980 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.000 local terms energy: -160.917549 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -49.803 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -584.416523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.416523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.001612 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.041 local terms energy: -149.260482 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -582.122257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.462469 (E_RNA) where: Base-Base interactions energy: -438.284 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.003 local terms energy: -144.175959 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -572.498226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.498226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.755829 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.043 local terms energy: -140.786550 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -45.623 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -465.827097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.827097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.373701 (E_RNA) where: Base-Base interactions energy: -347.755 where: short stacking energy: -135.641 Base-Backbone interact. energy: -0.029 local terms energy: -122.589560 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -628.094030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.094030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.518709 (E_RNA) where: Base-Base interactions energy: -465.438 where: short stacking energy: -178.933 Base-Backbone interact. energy: -0.000 local terms energy: -163.184078 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -621.865295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.865295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.289304 (E_RNA) where: Base-Base interactions energy: -460.064 where: short stacking energy: -178.099 Base-Backbone interact. energy: -0.042 local terms energy: -163.589689 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -614.790874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.790874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.890959 (E_RNA) where: Base-Base interactions energy: -449.134 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.002 local terms energy: -165.755140 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -51.346 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: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -598.094004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.094004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.086008 (E_RNA) where: Base-Base interactions energy: -443.255 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.006 local terms energy: -155.824447 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -51.279 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: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -607.344750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.344750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.637454 (E_RNA) where: Base-Base interactions energy: -452.093 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.000 local terms energy: -155.923641 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -584.224706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420291 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.001 local terms energy: -150.628106 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -47.612 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: 176 Temperature: 1.200000 Total energy: -598.998233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.998233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.817346 (E_RNA) where: Base-Base interactions energy: -443.830 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.124 local terms energy: -155.864074 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.147 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -589.877609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158507 (E_RNA) where: Base-Base interactions energy: -443.063 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.002 local terms energy: -148.292584 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -569.062467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.062467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566619 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.044 local terms energy: -137.436043 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -48.657 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -459.186110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.186110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.673254 (E_RNA) where: Base-Base interactions energy: -352.284 where: short stacking energy: -126.496 Base-Backbone interact. energy: 4.767 local terms energy: -115.156455 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 3.487 (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: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -621.605203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.605203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.699259 (E_RNA) where: Base-Base interactions energy: -460.431 where: short stacking energy: -177.549 Base-Backbone interact. energy: -0.577 local terms energy: -161.872907 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -612.007178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.007178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.354564 (E_RNA) where: Base-Base interactions energy: -453.659 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.042 local terms energy: -158.654010 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -616.120882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.120882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.431978 (E_RNA) where: Base-Base interactions energy: -463.295 where: short stacking energy: -182.519 Base-Backbone interact. energy: -0.000 local terms energy: -153.136638 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -49.344 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: 177 Temperature: 1.050000 Total energy: -586.918201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.918201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346412 (E_RNA) where: Base-Base interactions energy: -441.959 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.009 local terms energy: -145.379105 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -602.857872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.857872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.357730 (E_RNA) where: Base-Base interactions energy: -456.174 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.000 local terms energy: -147.183065 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -604.463630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.463630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.886813 (E_RNA) where: Base-Base interactions energy: -451.960 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.000 local terms energy: -152.926177 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.636 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: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -572.854026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.854026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.929946 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.783 local terms energy: -144.132907 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -49.613 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: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -577.517232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.517232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.796299 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.009 local terms energy: -151.312476 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -573.077087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.077087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.658343 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.017 local terms energy: -145.145984 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.581 (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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -498.616510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.616510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.542881 (E_RNA) where: Base-Base interactions energy: -390.091 where: short stacking energy: -152.015 Base-Backbone interact. energy: 0.001 local terms energy: -110.453224 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -623.475404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.475404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.789662 (E_RNA) where: Base-Base interactions energy: -460.215 where: short stacking energy: -181.292 Base-Backbone interact. energy: -0.001 local terms energy: -163.573991 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.901 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -625.274013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.274013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.395767 (E_RNA) where: Base-Base interactions energy: -459.858 where: short stacking energy: -176.806 Base-Backbone interact. energy: -0.004 local terms energy: -165.643257 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -614.249924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.249924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.794204 (E_RNA) where: Base-Base interactions energy: -452.368 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.089 local terms energy: -162.336705 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -594.337707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.337707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416365 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.205 local terms energy: -151.759509 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -48.018 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: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -593.200305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.200305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.418334 (E_RNA) where: Base-Base interactions energy: -446.686 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.001 local terms energy: -146.871015 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -612.589799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.589799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.756994 (E_RNA) where: Base-Base interactions energy: -449.703 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.238 local terms energy: -162.815312 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -49.972 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: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -579.138168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.138168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.389696 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.004 local terms energy: -147.010987 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -563.200280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.088558 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.002 local terms energy: -148.074595 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -570.373028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.373028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.724644 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.003 local terms energy: -138.369097 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -47.872 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -499.392513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.392513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.886784 (E_RNA) where: Base-Base interactions energy: -397.391 where: short stacking energy: -149.362 Base-Backbone interact. energy: 1.234 local terms energy: -104.730085 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -624.216196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.216196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.644950 (E_RNA) where: Base-Base interactions energy: -461.418 where: short stacking energy: -181.297 Base-Backbone interact. energy: -0.001 local terms energy: -163.225280 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -617.094436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.094436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.300035 (E_RNA) where: Base-Base interactions energy: -453.366 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.001 local terms energy: -163.933705 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -609.640210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.640210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.816642 (E_RNA) where: Base-Base interactions energy: -454.966 where: short stacking energy: -173.938 Base-Backbone interact. energy: -0.003 local terms energy: -154.848251 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -603.520187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.990040 (E_RNA) where: Base-Base interactions energy: -451.554 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.000 local terms energy: -152.435753 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -51.113 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -582.990506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.990506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.296953 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.588 local terms energy: -150.048507 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -49.786 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: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -587.375871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.375871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.557854 (E_RNA) where: Base-Base interactions energy: -442.850 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.066 local terms energy: -144.641824 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -48.929 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: 179 Temperature: 1.200000 Total energy: -588.446962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.446962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918516 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.041 local terms energy: -151.280482 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -49.097 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: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -576.578624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.917186 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.001 local terms energy: -152.156539 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -560.042012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.042012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279205 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.114 local terms energy: -139.688535 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -48.204 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: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -526.411146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.411146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.714069 (E_RNA) where: Base-Base interactions energy: -393.772 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.443 local terms energy: -132.498861 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -37.844 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: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -625.247212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.247212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.337601 (E_RNA) where: Base-Base interactions energy: -461.254 where: short stacking energy: -180.009 Base-Backbone interact. energy: -0.156 local terms energy: -163.927440 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.900 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -624.550453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.550453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.654388 (E_RNA) where: Base-Base interactions energy: -461.250 where: short stacking energy: -176.587 Base-Backbone interact. energy: -0.123 local terms energy: -163.282056 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -614.461681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.461681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.817598 (E_RNA) where: Base-Base interactions energy: -458.915 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.001 local terms energy: -155.901605 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -600.559651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.559651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.692603 (E_RNA) where: Base-Base interactions energy: -442.957 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.684 local terms energy: -157.052272 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -580.225422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.225422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955468 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.167 local terms energy: -144.610658 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -593.877128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.877128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.243749 (E_RNA) where: Base-Base interactions energy: -441.402 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.002 local terms energy: -152.912670 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -581.868850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.868850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.164280 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.001 local terms energy: -140.784396 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -47.512 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -575.470506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.470506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.712011 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.001 local terms energy: -142.344223 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.116 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: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -569.913491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.431037 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.576 local terms energy: -134.382806 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -47.468 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: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -506.634410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.634410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.323247 (E_RNA) where: Base-Base interactions energy: -389.498 where: short stacking energy: -142.671 Base-Backbone interact. energy: 0.487 local terms energy: -118.312151 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -37.732 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: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -625.683980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.683980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.932631 (E_RNA) where: Base-Base interactions energy: -462.224 where: short stacking energy: -179.551 Base-Backbone interact. energy: -0.295 local terms energy: -163.413939 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -48.403 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: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -616.630498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.630498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.784883 (E_RNA) where: Base-Base interactions energy: -454.201 where: short stacking energy: -176.937 Base-Backbone interact. energy: -0.000 local terms energy: -162.583346 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.619 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: 181 Temperature: 1.000000 Total energy: -611.288624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.288624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.704847 (E_RNA) where: Base-Base interactions energy: -461.033 where: short stacking energy: -176.446 Base-Backbone interact. energy: -0.000 local terms energy: -150.671100 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -616.965565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.965565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.293714 (E_RNA) where: Base-Base interactions energy: -455.552 where: short stacking energy: -175.726 Base-Backbone interact. energy: -0.122 local terms energy: -161.619869 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -574.684626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.684626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111557 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.002 local terms energy: -140.287486 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -598.385224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.877910 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.004 local terms energy: -153.623092 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -50.787 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: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -597.798186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.798186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.965662 (E_RNA) where: Base-Base interactions energy: -444.977 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.042 local terms energy: -153.845981 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -580.773721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.773721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.220215 (E_RNA) where: Base-Base interactions energy: -438.250 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.004 local terms energy: -142.965902 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -48.690 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: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -572.332083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.332083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.169976 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.010 local terms energy: -149.787330 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -47.844 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: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -516.205685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.205685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.282700 (E_RNA) where: Base-Base interactions energy: -387.598 where: short stacking energy: -140.923 Base-Backbone interact. energy: 1.388 local terms energy: -132.073038 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -624.687187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.687187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.946436 (E_RNA) where: Base-Base interactions energy: -453.270 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.086 local terms energy: -171.590405 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -620.443139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.443139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.660553 (E_RNA) where: Base-Base interactions energy: -452.971 where: short stacking energy: -175.366 Base-Backbone interact. energy: -0.239 local terms energy: -167.450795 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -47.986 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -608.969809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.969809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.802507 (E_RNA) where: Base-Base interactions energy: -454.599 where: short stacking energy: -175.471 Base-Backbone interact. energy: -0.156 local terms energy: -155.047477 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -604.942378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.942378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.254924 (E_RNA) where: Base-Base interactions energy: -445.460 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.005 local terms energy: -159.790044 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.652 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: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -594.718357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.718357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.988309 (E_RNA) where: Base-Base interactions energy: -443.069 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.004 local terms energy: -151.914539 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -47.520 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: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -571.097910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.097910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404417 (E_RNA) where: Base-Base interactions energy: -439.493 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.002 local terms energy: -134.125731 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -591.406662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.406662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.548060 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.053 local terms energy: -154.787429 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.363 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: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -584.945281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.945281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.789700 (E_RNA) where: Base-Base interactions energy: -430.413 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.123 local terms energy: -155.252904 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -567.452419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.452419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.334200 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.495 local terms energy: -132.104939 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -486.638007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.638007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.369634 (E_RNA) where: Base-Base interactions energy: -365.794 where: short stacking energy: -132.101 Base-Backbone interact. energy: -0.706 local terms energy: -121.869602 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -35.266 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: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -628.258312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.258312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.680349 (E_RNA) where: Base-Base interactions energy: -456.644 where: short stacking energy: -176.546 Base-Backbone interact. energy: -0.042 local terms energy: -171.994817 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -52.810 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -623.517210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.517210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.639107 (E_RNA) where: Base-Base interactions energy: -460.571 where: short stacking energy: -179.072 Base-Backbone interact. energy: -0.205 local terms energy: -162.862521 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.547 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -610.469213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.469213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.510207 (E_RNA) where: Base-Base interactions energy: -451.741 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.156 local terms energy: -158.612997 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.394 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: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -594.231346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.231346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903347 (E_RNA) where: Base-Base interactions energy: -450.230 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.043 local terms energy: -144.630639 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -606.744384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.744384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.957047 (E_RNA) where: Base-Base interactions energy: -457.265 where: short stacking energy: -182.048 Base-Backbone interact. energy: -0.000 local terms energy: -149.691444 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -47.634 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: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -584.272817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.272817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578212 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -163.708 Base-Backbone interact. energy: 0.567 local terms energy: -143.739250 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -577.415109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.415109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.699270 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.006 local terms energy: -148.470735 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -573.012037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.012037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.196166 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.002 local terms energy: -145.249974 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -49.525 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: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -571.289926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.289926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.894136 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.001 local terms energy: -147.524508 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -494.580070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.580070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.451950 (E_RNA) where: Base-Base interactions energy: -382.431 where: short stacking energy: -141.972 Base-Backbone interact. energy: 0.631 local terms energy: -113.652165 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -626.600111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.600111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.924104 (E_RNA) where: Base-Base interactions energy: -457.884 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.001 local terms energy: -170.608948 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -618.409945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.409945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.568103 (E_RNA) where: Base-Base interactions energy: -455.618 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.041 local terms energy: -162.909018 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.909 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: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -604.892833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.892833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.968050 (E_RNA) where: Base-Base interactions energy: -452.788 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.164 local terms energy: -152.016166 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -599.743421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.743421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.376651 (E_RNA) where: Base-Base interactions energy: -452.513 where: short stacking energy: -174.415 Base-Backbone interact. energy: 0.602 local terms energy: -149.596170 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -597.613036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.613036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.865533 (E_RNA) where: Base-Base interactions energy: -444.764 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.789 local terms energy: -152.312079 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -600.100993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.100993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.700763 (E_RNA) where: Base-Base interactions energy: -457.046 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.001 local terms energy: -143.653788 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -47.040 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: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -587.955769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.955769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099171 (E_RNA) where: Base-Base interactions energy: -441.685 where: short stacking energy: -172.819 Base-Backbone interact. energy: -0.046 local terms energy: -146.368238 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.509 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: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -570.945727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.945727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.303670 (E_RNA) where: Base-Base interactions energy: -444.206 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.013 local terms energy: -127.084429 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -501.690808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.690808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.740622 (E_RNA) where: Base-Base interactions energy: -384.287 where: short stacking energy: -145.962 Base-Backbone interact. energy: 0.878 local terms energy: -119.331472 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -574.490465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.490465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645109 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.002 local terms energy: -141.281474 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -620.535395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.535395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.089789 (E_RNA) where: Base-Base interactions energy: -455.010 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.000 local terms energy: -166.201817 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -631.409549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.409549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.675594 (E_RNA) where: Base-Base interactions energy: -464.040 where: short stacking energy: -177.032 Base-Backbone interact. energy: -0.042 local terms energy: -167.593836 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -49.684 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -608.002718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.002718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.341172 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.000 local terms energy: -164.876493 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.091 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -604.363886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.363886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.254543 (E_RNA) where: Base-Base interactions energy: -449.969 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.006 local terms energy: -155.279495 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -48.922 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: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -595.277963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.277963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.579346 (E_RNA) where: Base-Base interactions energy: -439.495 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.052 local terms energy: -156.149783 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -589.332320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.332320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692343 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.003 local terms energy: -147.939235 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -52.619 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -599.624411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.624411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211427 (E_RNA) where: Base-Base interactions energy: -448.582 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.122 local terms energy: -151.507645 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -558.568543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.568543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.928023 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.003 local terms energy: -133.968009 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -504.125545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.125545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.745086 (E_RNA) where: Base-Base interactions energy: -378.777 where: short stacking energy: -136.086 Base-Backbone interact. energy: 0.963 local terms energy: -131.931750 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 5.620 (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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -575.322018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.322018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.992940 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.001 local terms energy: -144.281546 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -618.530585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.530585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.763525 (E_RNA) where: Base-Base interactions energy: -456.181 where: short stacking energy: -173.458 Base-Backbone interact. energy: -0.161 local terms energy: -162.794042 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.233 (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: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -621.194456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.194456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.342183 (E_RNA) where: Base-Base interactions energy: -454.452 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.000 local terms energy: -166.889630 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -610.634710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.634710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.194581 (E_RNA) where: Base-Base interactions energy: -449.173 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.124 local terms energy: -161.897809 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -595.501448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.501448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.984235 (E_RNA) where: Base-Base interactions energy: -450.816 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.002 local terms energy: -145.166432 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -50.382 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -601.551112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.551112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063717 (E_RNA) where: Base-Base interactions energy: -444.631 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.001 local terms energy: -157.431906 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.768 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: 186 Temperature: 1.150000 Total energy: -583.664560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.664560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.494633 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.001 local terms energy: -150.737505 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -588.817518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.817518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.041343 (E_RNA) where: Base-Base interactions energy: -437.705 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.057 local terms energy: -151.278473 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -47.642 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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -575.393523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.393523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.884527 (E_RNA) where: Base-Base interactions energy: -414.732 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.042 local terms energy: -162.972479 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -574.451184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.451184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.688515 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.041 local terms energy: -150.964676 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.366 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: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -486.789424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.789424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.272144 (E_RNA) where: Base-Base interactions energy: -360.965 where: short stacking energy: -132.441 Base-Backbone interact. energy: 0.685 local terms energy: -127.992093 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -623.067994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.067994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.252203 (E_RNA) where: Base-Base interactions energy: -461.401 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.124 local terms energy: -161.939005 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.184 (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: 187 Temperature: 0.950000 Total energy: -622.391592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.391592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.526107 (E_RNA) where: Base-Base interactions energy: -458.736 where: short stacking energy: -175.737 Base-Backbone interact. energy: -0.001 local terms energy: -163.788914 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -598.562466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.562466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.997371 (E_RNA) where: Base-Base interactions energy: -445.896 where: short stacking energy: -174.187 Base-Backbone interact. energy: -0.013 local terms energy: -153.687820 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -607.061645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.061645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.643544 (E_RNA) where: Base-Base interactions energy: -452.066 where: short stacking energy: -176.828 Base-Backbone interact. energy: -0.240 local terms energy: -155.338201 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -591.546463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.447252 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.010 local terms energy: -155.308060 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -590.822110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.822110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.169830 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.016 local terms energy: -158.710815 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -47.255 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: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -580.897845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.897845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.554757 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.001 local terms energy: -143.162448 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -575.391901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.982744 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.001 local terms energy: -146.888067 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -578.983966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.101968 (E_RNA) where: Base-Base interactions energy: -444.512 where: short stacking energy: -171.691 Base-Backbone interact. energy: 0.031 local terms energy: -134.951261 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -501.372556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.372556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.320315 (E_RNA) where: Base-Base interactions energy: -379.497 where: short stacking energy: -141.667 Base-Backbone interact. energy: -1.197 local terms energy: -124.625865 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -625.930034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.930034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.410379 (E_RNA) where: Base-Base interactions energy: -464.347 where: short stacking energy: -177.379 Base-Backbone interact. energy: -0.290 local terms energy: -162.367121 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -614.615741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.615741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.081373 (E_RNA) where: Base-Base interactions energy: -452.594 where: short stacking energy: -172.197 Base-Backbone interact. energy: -0.008 local terms energy: -162.479969 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -51.583 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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -610.914911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.914911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.538776 (E_RNA) where: Base-Base interactions energy: -451.996 where: short stacking energy: -175.786 Base-Backbone interact. energy: -0.242 local terms energy: -159.300874 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.932 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -601.853572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.853572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438825 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.582 local terms energy: -159.747925 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -600.222485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.222485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.512588 (E_RNA) where: Base-Base interactions energy: -445.421 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.001 local terms energy: -155.131498 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.290 (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: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -586.102117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.102117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324618 (E_RNA) where: Base-Base interactions energy: -441.461 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.008 local terms energy: -144.855968 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -49.779 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: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -592.215203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.215203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879554 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.001 local terms energy: -160.848453 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -570.082147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.082147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.869764 (E_RNA) where: Base-Base interactions energy: -436.753 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.243 local terms energy: -136.373535 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -572.258220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.766026 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.001 local terms energy: -134.160488 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -496.717216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.717216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.184556 (E_RNA) where: Base-Base interactions energy: -377.013 where: short stacking energy: -138.881 Base-Backbone interact. energy: 2.848 local terms energy: -125.019683 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -618.442279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.442279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.520605 (E_RNA) where: Base-Base interactions energy: -460.765 where: short stacking energy: -175.859 Base-Backbone interact. energy: -0.158 local terms energy: -158.544398 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -615.539150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.539150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.982369 (E_RNA) where: Base-Base interactions energy: -457.867 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.002 local terms energy: -158.113162 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -51.116 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: 189 Temperature: 1.000000 Total energy: -613.038623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.038623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.596490 (E_RNA) where: Base-Base interactions energy: -447.298 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.529 local terms energy: -165.769675 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -607.099457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.099457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.538483 (E_RNA) where: Base-Base interactions energy: -446.358 where: short stacking energy: -176.153 Base-Backbone interact. energy: -0.001 local terms energy: -161.891271 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -599.559693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.559693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.315450 (E_RNA) where: Base-Base interactions energy: -445.664 where: short stacking energy: -172.712 Base-Backbone interact. energy: 1.462 local terms energy: -158.224053 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -578.747742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.747742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027674 (E_RNA) where: Base-Base interactions energy: -429.441 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.016 local terms energy: -149.569827 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -47.364 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -575.299020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.299020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.141237 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.000 local terms energy: -142.515914 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -578.995395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.995395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.198519 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.004 local terms energy: -142.890350 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -564.596144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.596144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277060 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -163.087 Base-Backbone interact. energy: 0.158 local terms energy: -142.235749 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -480.733955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.733955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.529034 (E_RNA) where: Base-Base interactions energy: -360.078 where: short stacking energy: -122.629 Base-Backbone interact. energy: 1.755 local terms energy: -124.206233 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -630.066415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.066415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.425716 (E_RNA) where: Base-Base interactions energy: -459.478 where: short stacking energy: -180.980 Base-Backbone interact. energy: -0.001 local terms energy: -170.946115 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -621.564314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.564314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.646185 (E_RNA) where: Base-Base interactions energy: -461.811 where: short stacking energy: -174.599 Base-Backbone interact. energy: -0.001 local terms energy: -159.926740 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.082 (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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -611.109604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.109604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.844371 (E_RNA) where: Base-Base interactions energy: -458.376 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.021 local terms energy: -153.447610 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -600.687241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.038295 (E_RNA) where: Base-Base interactions energy: -442.453 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.001 local terms energy: -158.584089 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -583.138232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.138232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.663517 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.003 local terms energy: -148.825802 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -45.926 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: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -596.206976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.206976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.505477 (E_RNA) where: Base-Base interactions energy: -451.219 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.288 local terms energy: -145.374213 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -576.435910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806704 (E_RNA) where: Base-Base interactions energy: -437.784 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.659 local terms energy: -138.364032 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -47.203 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: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -568.682908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.682908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.064431 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.003 local terms energy: -137.677782 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -570.006296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.006296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.566159 (E_RNA) where: Base-Base interactions energy: -428.406 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.140 local terms energy: -142.401700 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -480.969051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.969051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.491615 (E_RNA) where: Base-Base interactions energy: -368.489 where: short stacking energy: -134.750 Base-Backbone interact. energy: 0.391 local terms energy: -117.393081 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -626.096905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.096905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.333250 (E_RNA) where: Base-Base interactions energy: -463.227 where: short stacking energy: -176.717 Base-Backbone interact. energy: -0.157 local terms energy: -162.949255 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.528 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: 191 Temperature: 0.950000 Total energy: -617.897364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.897364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.341031 (E_RNA) where: Base-Base interactions energy: -452.366 where: short stacking energy: -174.806 Base-Backbone interact. energy: -0.001 local terms energy: -165.974195 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -615.361162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.361162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.528247 (E_RNA) where: Base-Base interactions energy: -452.388 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.001 local terms energy: -163.139381 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.030 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: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -586.642203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436455 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.245 local terms energy: -151.403445 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -48.953 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: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -598.585821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.585821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.190203 (E_RNA) where: Base-Base interactions energy: -449.243 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.239 local terms energy: -150.709101 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -593.263783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.263783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.694909 (E_RNA) where: Base-Base interactions energy: -440.240 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.012 local terms energy: -153.443322 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.461 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -586.081169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.081169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.318626 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.283 local terms energy: -149.322789 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -49.274 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -576.631410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.990032 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.003 local terms energy: -150.389816 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -564.870635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.870635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234240 (E_RNA) where: Base-Base interactions energy: -429.079 where: short stacking energy: -163.160 Base-Backbone interact. energy: 1.173 local terms energy: -138.657788 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -499.395999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.395999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.646672 (E_RNA) where: Base-Base interactions energy: -377.019 where: short stacking energy: -134.254 Base-Backbone interact. energy: 0.017 local terms energy: -123.643924 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -33.704 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: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -623.416835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.416835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.793314 (E_RNA) where: Base-Base interactions energy: -458.991 where: short stacking energy: -176.437 Base-Backbone interact. energy: -0.413 local terms energy: -164.388912 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -626.961097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.961097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.282563 (E_RNA) where: Base-Base interactions energy: -456.780 where: short stacking energy: -176.437 Base-Backbone interact. energy: -0.477 local terms energy: -170.025962 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -607.165629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.165629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619401 (E_RNA) where: Base-Base interactions energy: -459.857 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.157 local terms energy: -147.604649 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -607.874994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.874994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.047580 (E_RNA) where: Base-Base interactions energy: -448.602 where: short stacking energy: -171.680 Base-Backbone interact. energy: -0.002 local terms energy: -159.443331 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -604.253940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.253940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.595917 (E_RNA) where: Base-Base interactions energy: -443.991 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.002 local terms energy: -160.602770 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -586.376577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.376577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201513 (E_RNA) where: Base-Base interactions energy: -443.700 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.402 local terms energy: -144.569111 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -584.990370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.990370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679343 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.011 local terms energy: -161.003782 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -581.548441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.548441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911725 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.004 local terms energy: -144.924181 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -50.438 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: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -573.883155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121506 (E_RNA) where: Base-Base interactions energy: -438.202 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.593 local terms energy: -136.408855 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -504.112645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.112645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.911036 (E_RNA) where: Base-Base interactions energy: -396.483 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.450 local terms energy: -109.978737 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -625.852730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.852730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.990777 (E_RNA) where: Base-Base interactions energy: -459.214 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.211 local terms energy: -166.565148 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -613.163313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.163313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.270289 (E_RNA) where: Base-Base interactions energy: -452.575 where: short stacking energy: -179.617 Base-Backbone interact. energy: -0.001 local terms energy: -160.694895 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -628.434233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.434233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.781752 (E_RNA) where: Base-Base interactions energy: -461.073 where: short stacking energy: -180.457 Base-Backbone interact. energy: -0.001 local terms energy: -167.707725 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -600.450983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.450983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.525792 (E_RNA) where: Base-Base interactions energy: -444.336 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.023 local terms energy: -156.166159 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -47.016 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: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -595.647085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.647085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.041899 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.010 local terms energy: -155.909473 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.672 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: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -591.338011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.338011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.485640 (E_RNA) where: Base-Base interactions energy: -444.979 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.031 local terms energy: -146.475936 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -47.785 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -591.457525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.457525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.972935 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.044 local terms energy: -153.618215 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -575.602291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.602291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.108024 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.008 local terms energy: -146.325292 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -575.570190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.570190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.246659 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.005 local terms energy: -145.330761 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -503.732334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.732334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.458841 (E_RNA) where: Base-Base interactions energy: -384.580 where: short stacking energy: -140.086 Base-Backbone interact. energy: -0.079 local terms energy: -123.800280 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -10.468 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -36.644 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: 194 Temperature: 0.900000 Total energy: -618.224624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.224624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.380278 (E_RNA) where: Base-Base interactions energy: -455.658 where: short stacking energy: -173.235 Base-Backbone interact. energy: -0.001 local terms energy: -162.721238 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -621.612548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.612548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.761270 (E_RNA) where: Base-Base interactions energy: -463.596 where: short stacking energy: -179.003 Base-Backbone interact. energy: -0.000 local terms energy: -158.165248 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -616.864032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.864032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.000170 (E_RNA) where: Base-Base interactions energy: -458.622 where: short stacking energy: -174.869 Base-Backbone interact. energy: -0.003 local terms energy: -158.375404 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -601.224503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.224503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.467945 (E_RNA) where: Base-Base interactions energy: -451.104 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.007 local terms energy: -150.356964 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -598.072006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.072006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.375671 (E_RNA) where: Base-Base interactions energy: -444.745 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.372 local terms energy: -153.258383 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -590.255769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.255769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.044262 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.789 local terms energy: -157.005157 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -577.760046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.459172 (E_RNA) where: Base-Base interactions energy: -436.857 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.164 local terms energy: -142.098098 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -568.722542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.722542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908648 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.008 local terms energy: -144.225760 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -565.454602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.454602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.923683 (E_RNA) where: Base-Base interactions energy: -429.804 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.123 local terms energy: -138.030506 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -505.047894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.872787 (E_RNA) where: Base-Base interactions energy: -366.148 where: short stacking energy: -132.099 Base-Backbone interact. energy: -0.402 local terms energy: -139.322969 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -611.468310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.468310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.535839 (E_RNA) where: Base-Base interactions energy: -456.296 where: short stacking energy: -174.863 Base-Backbone interact. energy: -0.143 local terms energy: -155.097290 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -615.760517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.760517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.006609 (E_RNA) where: Base-Base interactions energy: -457.149 where: short stacking energy: -177.047 Base-Backbone interact. energy: -0.163 local terms energy: -158.694962 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -622.998711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.998711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.319860 (E_RNA) where: Base-Base interactions energy: -463.510 where: short stacking energy: -179.802 Base-Backbone interact. energy: -0.001 local terms energy: -159.808873 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.365 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: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -605.165167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.165167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.319546 (E_RNA) where: Base-Base interactions energy: -441.748 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.042 local terms energy: -165.491623 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -594.016579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282549 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.632 local terms energy: -155.267195 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -46.728 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: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -592.811236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.004178 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.156 local terms energy: -153.381300 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -569.985887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.985887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.348700 (E_RNA) where: Base-Base interactions energy: -442.484 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.172 local terms energy: -128.861670 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -569.497119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.497119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.229122 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.010 local terms energy: -131.889999 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -559.507052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.507052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.830995 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.158 local terms energy: -136.357651 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -506.417105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.417105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.630369 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -147.632 Base-Backbone interact. energy: 1.137 local terms energy: -114.936204 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -624.946283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.946283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.093999 (E_RNA) where: Base-Base interactions energy: -453.497 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.860 local terms energy: -170.736618 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -50.051 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: 196 Temperature: 0.950000 Total energy: -617.555728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.555728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.724638 (E_RNA) where: Base-Base interactions energy: -451.699 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.122 local terms energy: -165.903331 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -611.022712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.022712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.169956 (E_RNA) where: Base-Base interactions energy: -453.914 where: short stacking energy: -179.200 Base-Backbone interact. energy: -0.363 local terms energy: -157.181520 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -610.666598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.666598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.092961 (E_RNA) where: Base-Base interactions energy: -452.140 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.006 local terms energy: -158.947048 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -602.212012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.212012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.523771 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -173.116 Base-Backbone interact. energy: 0.173 local terms energy: -159.803464 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -599.555080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.952389 (E_RNA) where: Base-Base interactions energy: -450.559 where: short stacking energy: -174.101 Base-Backbone interact. energy: -0.001 local terms energy: -149.391728 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -48.568 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: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -588.960218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.960218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.242350 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.003 local terms energy: -152.429901 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -49.250 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -574.544082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.544082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.740808 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.007 local terms energy: -140.759393 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -45.944 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -568.392227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.392227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.046877 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.003 local terms energy: -147.002962 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -50.234 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -518.562550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.562550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.843272 (E_RNA) where: Base-Base interactions energy: -389.489 where: short stacking energy: -144.171 Base-Backbone interact. energy: 1.303 local terms energy: -131.657116 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -625.753848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.753848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.813535 (E_RNA) where: Base-Base interactions energy: -464.959 where: short stacking energy: -177.070 Base-Backbone interact. energy: -0.168 local terms energy: -160.686554 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -47.830 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: 197 Temperature: 0.950000 Total energy: -617.262378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.262378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.653535 (E_RNA) where: Base-Base interactions energy: -453.539 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.003 local terms energy: -165.671939 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -608.834538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.834538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.278354 (E_RNA) where: Base-Base interactions energy: -451.962 where: short stacking energy: -175.082 Base-Backbone interact. energy: -0.001 local terms energy: -157.576488 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -605.309784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.309784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.788038 (E_RNA) where: Base-Base interactions energy: -447.295 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.003 local terms energy: -158.490425 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -50.561 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -604.358336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.358336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.663725 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.000 local terms energy: -166.135193 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -50.052 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: 197 Temperature: 1.150000 Total energy: -597.416949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.635989 (E_RNA) where: Base-Base interactions energy: -442.892 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.000 local terms energy: -154.743932 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -577.857168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.857168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410716 (E_RNA) where: Base-Base interactions energy: -436.857 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.083 local terms energy: -141.785498 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -571.040498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.040498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.678747 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.001 local terms energy: -144.805156 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -554.604582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.604582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.385133 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -163.664 Base-Backbone interact. energy: 1.414 local terms energy: -128.857512 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -46.324 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: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -512.631061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.631061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.846609 (E_RNA) where: Base-Base interactions energy: -398.413 where: short stacking energy: -145.707 Base-Backbone interact. energy: 1.292 local terms energy: -116.725599 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -37.406 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -634.797770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.797770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.136880 (E_RNA) where: Base-Base interactions energy: -468.623 where: short stacking energy: -180.872 Base-Backbone interact. energy: -0.000 local terms energy: -166.725050 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -620.241473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.241473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.657719 (E_RNA) where: Base-Base interactions energy: -461.394 where: short stacking energy: -175.620 Base-Backbone interact. energy: -0.212 local terms energy: -161.395437 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -618.757630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.757630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.013833 (E_RNA) where: Base-Base interactions energy: -458.763 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.000 local terms energy: -160.250821 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -599.801810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.801810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.136883 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.001 local terms energy: -161.248831 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -592.459790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.459790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.778650 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.002 local terms energy: -151.134565 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -606.819582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.819582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.975211 (E_RNA) where: Base-Base interactions energy: -451.380 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.002 local terms energy: -155.593470 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -588.496770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.496770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.048904 (E_RNA) where: Base-Base interactions energy: -436.481 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.158 local terms energy: -152.409850 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -568.227204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.227204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433123 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.240 local terms energy: -139.323233 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -552.355731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.355731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.465345 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.015 local terms energy: -126.795532 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -48.472 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -511.971337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.971337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.849228 (E_RNA) where: Base-Base interactions energy: -383.194 where: short stacking energy: -139.506 Base-Backbone interact. energy: -0.656 local terms energy: -128.998766 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -41.012 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: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -623.487508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.487508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.894974 (E_RNA) where: Base-Base interactions energy: -461.259 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.001 local terms energy: -163.287450 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -620.526820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.526820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.980458 (E_RNA) where: Base-Base interactions energy: -459.886 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.244 local terms energy: -161.131531 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -611.802825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.802825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.061037 (E_RNA) where: Base-Base interactions energy: -446.639 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.001 local terms energy: -165.420960 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -606.796907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.796907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.272898 (E_RNA) where: Base-Base interactions energy: -443.166 where: short stacking energy: -174.917 Base-Backbone interact. energy: -0.010 local terms energy: -164.096973 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.252 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: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -583.627818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.627818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.104791 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.001 local terms energy: -149.170463 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.691 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: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -587.559419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.559419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742800 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.007 local terms energy: -152.412218 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -46.272 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: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -592.679770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.679770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.987259 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.042 local terms energy: -151.670186 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.122 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: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -571.762453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.762453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017765 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.001 local terms energy: -139.360453 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -46.590 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: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -570.818372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.818372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.083298 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.117 local terms energy: -142.173430 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -520.488966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.488966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.123129 (E_RNA) where: Base-Base interactions energy: -400.286 where: short stacking energy: -147.956 Base-Backbone interact. energy: 6.462 local terms energy: -127.298469 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -42.503 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: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -631.451210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.451210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.496556 (E_RNA) where: Base-Base interactions energy: -463.295 where: short stacking energy: -177.027 Base-Backbone interact. energy: -0.575 local terms energy: -167.627121 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -52.393 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -626.507608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.507608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.561761 (E_RNA) where: Base-Base interactions energy: -462.745 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.002 local terms energy: -163.815305 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.276 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -612.457890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.457890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.738126 (E_RNA) where: Base-Base interactions energy: -450.664 where: short stacking energy: -176.589 Base-Backbone interact. energy: -0.001 local terms energy: -162.073704 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.783 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: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -606.696404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.696404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.009863 (E_RNA) where: Base-Base interactions energy: -459.662 where: short stacking energy: -178.176 Base-Backbone interact. energy: -0.491 local terms energy: -146.857021 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -48.360 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: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -597.924684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.924684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.437148 (E_RNA) where: Base-Base interactions energy: -447.154 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.290 local terms energy: -150.992673 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -599.032372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.032372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.308586 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.004 local terms energy: -159.338802 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -584.861556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.861556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.181397 (E_RNA) where: Base-Base interactions energy: -445.653 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.056 local terms energy: -139.471861 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -48.475 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: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -581.895595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.895595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.567527 (E_RNA) where: Base-Base interactions energy: -432.341 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.002 local terms energy: -150.224578 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -560.430794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.430794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034223 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -164.659 Base-Backbone interact. energy: 0.042 local terms energy: -145.360954 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -504.490950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.490950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.282532 (E_RNA) where: Base-Base interactions energy: -377.012 where: short stacking energy: -142.460 Base-Backbone interact. energy: -1.039 local terms energy: -127.231577 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -38.600 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -627.062738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.062738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.106685 (E_RNA) where: Base-Base interactions energy: -460.562 where: short stacking energy: -176.643 Base-Backbone interact. energy: -0.631 local terms energy: -165.913591 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -621.918900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.918900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.948845 (E_RNA) where: Base-Base interactions energy: -464.800 where: short stacking energy: -181.472 Base-Backbone interact. energy: -0.001 local terms energy: -157.148503 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -612.578171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.578171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.672887 (E_RNA) where: Base-Base interactions energy: -454.852 where: short stacking energy: -174.662 Base-Backbone interact. energy: -0.001 local terms energy: -157.819655 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -601.715262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.715262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.198466 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.010 local terms energy: -160.643808 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -48.806 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: 201 Temperature: 1.100000 Total energy: -609.524600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.524600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.768443 (E_RNA) where: Base-Base interactions energy: -457.429 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.047 local terms energy: -152.292329 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -50.063 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: 201 Temperature: 1.150000 Total energy: -594.400253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.400253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.411771 (E_RNA) where: Base-Base interactions energy: -440.301 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.000 local terms energy: -154.110751 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -571.334249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.334249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.958045 (E_RNA) where: Base-Base interactions energy: -434.701 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.428 local terms energy: -139.851605 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -575.513027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.513027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.734981 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.168 local terms energy: -143.817384 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -565.456720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.962928 (E_RNA) where: Base-Base interactions energy: -436.987 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.004 local terms energy: -129.836958 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -516.020438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.020438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.996466 (E_RNA) where: Base-Base interactions energy: -390.251 where: short stacking energy: -141.213 Base-Backbone interact. energy: -1.107 local terms energy: -125.639179 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -38.450 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -627.746454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.746454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.189610 (E_RNA) where: Base-Base interactions energy: -461.880 where: short stacking energy: -180.646 Base-Backbone interact. energy: -1.004 local terms energy: -165.305653 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -623.632365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.632365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.756395 (E_RNA) where: Base-Base interactions energy: -459.139 where: short stacking energy: -176.958 Base-Backbone interact. energy: -0.042 local terms energy: -164.575269 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -47.749 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -622.815189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.815189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.168826 (E_RNA) where: Base-Base interactions energy: -457.101 where: short stacking energy: -175.521 Base-Backbone interact. energy: -0.007 local terms energy: -166.060257 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -608.723176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.723176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.878129 (E_RNA) where: Base-Base interactions energy: -445.536 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.000 local terms energy: -164.446060 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -601.214156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.214156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.587776 (E_RNA) where: Base-Base interactions energy: -448.752 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.003 local terms energy: -152.832783 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -590.208035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.208035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548600 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.003 local terms energy: -152.520752 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -48.285 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -574.192533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.192533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.649108 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -165.846 Base-Backbone interact. energy: 0.475 local terms energy: -147.575174 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -580.331324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.331324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.484642 (E_RNA) where: Base-Base interactions energy: -445.047 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.129 local terms energy: -135.308835 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.369 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: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -562.154395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.541804 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.158 local terms energy: -125.593669 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -505.270909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.270909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.801287 (E_RNA) where: Base-Base interactions energy: -385.194 where: short stacking energy: -145.686 Base-Backbone interact. energy: 3.283 local terms energy: -125.890603 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -633.595527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.595527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.801596 (E_RNA) where: Base-Base interactions energy: -470.280 where: short stacking energy: -179.286 Base-Backbone interact. energy: -0.041 local terms energy: -163.480317 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -630.730987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.730987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.267216 (E_RNA) where: Base-Base interactions energy: -460.865 where: short stacking energy: -179.616 Base-Backbone interact. energy: -0.630 local terms energy: -169.772011 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -615.528300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.528300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.556357 (E_RNA) where: Base-Base interactions energy: -456.592 where: short stacking energy: -175.733 Base-Backbone interact. energy: -0.000 local terms energy: -158.964231 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -615.466831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.466831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.601208 (E_RNA) where: Base-Base interactions energy: -449.758 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.001 local terms energy: -165.842299 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -52.600 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: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -605.305582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.305582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.685684 (E_RNA) where: Base-Base interactions energy: -443.782 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.000 local terms energy: -161.903383 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -592.005622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.005622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.580372 (E_RNA) where: Base-Base interactions energy: -444.979 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.044 local terms energy: -147.557562 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -44.922 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -585.922013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.922013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015545 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.014 local terms energy: -148.207915 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -579.882242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.882242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948018 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.003 local terms energy: -138.271217 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -47.281 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: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -578.566534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.566534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074892 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.002 local terms energy: -153.736364 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -490.871595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.871595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.113618 (E_RNA) where: Base-Base interactions energy: -368.761 where: short stacking energy: -136.674 Base-Backbone interact. energy: -0.829 local terms energy: -127.524554 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -628.927138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.927138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.201452 (E_RNA) where: Base-Base interactions energy: -458.730 where: short stacking energy: -177.615 Base-Backbone interact. energy: -0.122 local terms energy: -170.349552 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -630.880854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.880854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.979083 (E_RNA) where: Base-Base interactions energy: -461.523 where: short stacking energy: -181.920 Base-Backbone interact. energy: -0.001 local terms energy: -169.455773 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -614.352670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.352670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.474615 (E_RNA) where: Base-Base interactions energy: -455.487 where: short stacking energy: -176.120 Base-Backbone interact. energy: -0.000 local terms energy: -158.987582 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.227 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -608.340219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.340219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376478 (E_RNA) where: Base-Base interactions energy: -450.752 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.007 local terms energy: -157.617371 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -597.348270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.348270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.704357 (E_RNA) where: Base-Base interactions energy: -437.414 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.000 local terms energy: -160.289764 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -599.578087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.578087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678454 (E_RNA) where: Base-Base interactions energy: -441.547 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.001 local terms energy: -158.130343 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -49.494 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: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -571.569489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.569489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.647077 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.001 local terms energy: -145.485301 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -574.684389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.684389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897003 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.002 local terms energy: -140.002524 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -570.701981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.701981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.144464 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.274 local terms energy: -147.144942 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -49.776 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -494.012466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.012466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.614986 (E_RNA) where: Base-Base interactions energy: -365.388 where: short stacking energy: -131.245 Base-Backbone interact. energy: -0.204 local terms energy: -132.022663 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -628.555188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.555188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.827990 (E_RNA) where: Base-Base interactions energy: -461.628 where: short stacking energy: -180.275 Base-Backbone interact. energy: -0.317 local terms energy: -166.882652 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -621.847451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.847451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.955550 (E_RNA) where: Base-Base interactions energy: -458.806 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.045 local terms energy: -163.103951 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -608.663556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.069305 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.001 local terms energy: -166.275219 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -596.437320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.437320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235560 (E_RNA) where: Base-Base interactions energy: -441.469 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.002 local terms energy: -155.764446 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -47.380 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -602.404674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.404674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.993766 (E_RNA) where: Base-Base interactions energy: -446.299 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.006 local terms energy: -156.688759 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -597.056950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.056950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.878242 (E_RNA) where: Base-Base interactions energy: -448.042 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.360 local terms energy: -149.475987 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.159 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: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -569.450191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.994960 (E_RNA) where: Base-Base interactions energy: -435.245 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.418 local terms energy: -134.332504 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -581.368833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.368833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.419050 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.044 local terms energy: -147.974331 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -571.015362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.015362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310992 (E_RNA) where: Base-Base interactions energy: -428.644 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.007 local terms energy: -143.659526 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -521.759934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.759934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.865036 (E_RNA) where: Base-Base interactions energy: -396.688 where: short stacking energy: -142.788 Base-Backbone interact. energy: 4.518 local terms energy: -130.695511 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -630.504409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.504409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.814498 (E_RNA) where: Base-Base interactions energy: -457.088 where: short stacking energy: -176.273 Base-Backbone interact. energy: -0.001 local terms energy: -173.725568 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -620.757351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.757351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.987197 (E_RNA) where: Base-Base interactions energy: -458.796 where: short stacking energy: -174.032 Base-Backbone interact. energy: -0.123 local terms energy: -162.067987 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -603.704863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.704863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.908120 (E_RNA) where: Base-Base interactions energy: -447.692 where: short stacking energy: -173.246 Base-Backbone interact. energy: -0.239 local terms energy: -155.976217 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -605.663538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.663538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.843208 (E_RNA) where: Base-Base interactions energy: -448.781 where: short stacking energy: -173.080 Base-Backbone interact. energy: 0.446 local terms energy: -157.508455 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -600.710046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.710046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.904600 (E_RNA) where: Base-Base interactions energy: -441.814 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.001 local terms energy: -159.088892 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -591.287385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.287385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694383 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.100 local terms energy: -153.521128 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -584.110412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.110412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491500 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.163 local terms energy: -151.381926 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -565.325541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.325541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.536020 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.117 local terms energy: -130.242765 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -516.733266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.733266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.018855 (E_RNA) where: Base-Base interactions energy: -391.763 where: short stacking energy: -142.201 Base-Backbone interact. energy: -0.835 local terms energy: -124.420925 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -37.796 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -563.242602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.242602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.096450 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.295 local terms energy: -132.833176 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -49.662 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -624.685104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.685104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.422955 (E_RNA) where: Base-Base interactions energy: -459.375 where: short stacking energy: -174.427 Base-Backbone interact. energy: -0.003 local terms energy: -166.045328 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -50.921 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: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -617.591334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.591334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.943930 (E_RNA) where: Base-Base interactions energy: -459.576 where: short stacking energy: -177.876 Base-Backbone interact. energy: -0.156 local terms energy: -158.211663 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.628 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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -613.573840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.573840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.992334 (E_RNA) where: Base-Base interactions energy: -453.217 where: short stacking energy: -177.573 Base-Backbone interact. energy: -0.450 local terms energy: -160.325727 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -608.078190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.078190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.155107 (E_RNA) where: Base-Base interactions energy: -459.089 where: short stacking energy: -174.946 Base-Backbone interact. energy: -0.001 local terms energy: -149.064406 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -595.726873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.726873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.931678 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.002 local terms energy: -156.191642 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -51.289 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: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -600.413011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.413011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.679055 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.001 local terms energy: -158.176905 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -584.650088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.650088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.126409 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.006 local terms energy: -149.840984 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -517.776326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.776326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.736715 (E_RNA) where: Base-Base interactions energy: -397.672 where: short stacking energy: -152.929 Base-Backbone interact. energy: 0.876 local terms energy: -121.940389 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -567.543348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.543348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.916118 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.004 local terms energy: -142.500205 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -571.629893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.555274 (E_RNA) where: Base-Base interactions energy: -427.206 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.575 local terms energy: -144.774271 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -634.751339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.751339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.836424 (E_RNA) where: Base-Base interactions energy: -467.592 where: short stacking energy: -176.810 Base-Backbone interact. energy: -0.001 local terms energy: -167.243585 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -609.411628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.411628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.620100 (E_RNA) where: Base-Base interactions energy: -447.732 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.001 local terms energy: -163.382901 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -613.746212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.746212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.881369 (E_RNA) where: Base-Base interactions energy: -458.653 where: short stacking energy: -173.974 Base-Backbone interact. energy: -0.000 local terms energy: -155.227713 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.458 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: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -602.695336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.695336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.225643 (E_RNA) where: Base-Base interactions energy: -444.615 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.156 local terms energy: -158.454497 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.234 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -604.009799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.009799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.258625 (E_RNA) where: Base-Base interactions energy: -444.338 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.124 local terms energy: -160.094886 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -591.433757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.433757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.046539 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.696 local terms energy: -150.111550 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -588.761181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.761181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025751 (E_RNA) where: Base-Base interactions energy: -442.742 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.001 local terms energy: -147.558960 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -524.755423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.755423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.978390 (E_RNA) where: Base-Base interactions energy: -389.842 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.245 local terms energy: -135.891905 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -559.849776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.849776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.197535 (E_RNA) where: Base-Base interactions energy: -435.432 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.016 local terms energy: -128.869054 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -577.756899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.756899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.550169 (E_RNA) where: Base-Base interactions energy: -432.212 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.239 local terms energy: -146.099337 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -625.707859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.707859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.073565 (E_RNA) where: Base-Base interactions energy: -454.640 where: short stacking energy: -175.233 Base-Backbone interact. energy: -0.001 local terms energy: -171.433234 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -52.407 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: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -618.806196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.806196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.993538 (E_RNA) where: Base-Base interactions energy: -465.156 where: short stacking energy: -182.160 Base-Backbone interact. energy: -0.157 local terms energy: -153.680368 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -615.324199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.324199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.760981 (E_RNA) where: Base-Base interactions energy: -458.097 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.041 local terms energy: -157.623016 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -600.751977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.444886 (E_RNA) where: Base-Base interactions energy: -445.509 where: short stacking energy: -174.827 Base-Backbone interact. energy: -0.486 local terms energy: -155.450462 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.634 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -592.323343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.323343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747754 (E_RNA) where: Base-Base interactions energy: -440.825 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.002 local terms energy: -151.920983 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -49.929 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: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -591.445449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.445449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.736948 (E_RNA) where: Base-Base interactions energy: -442.230 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.008 local terms energy: -150.249213 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -590.155673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874719 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.001 local terms energy: -146.529633 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -572.108879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.108879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533973 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.047 local terms energy: -144.362311 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -46.175 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -528.265206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.265206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.989931 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.935 local terms energy: -131.822935 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -576.909463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.909463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.399577 (E_RNA) where: Base-Base interactions energy: -432.631 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.601 local terms energy: -144.168002 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -628.922325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.922325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.994088 (E_RNA) where: Base-Base interactions energy: -459.304 where: short stacking energy: -176.909 Base-Backbone interact. energy: -0.002 local terms energy: -169.687723 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -621.761331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.761331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.808656 (E_RNA) where: Base-Base interactions energy: -456.678 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.238 local terms energy: -164.892810 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -601.339717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.804794 (E_RNA) where: Base-Base interactions energy: -441.273 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.575 local terms energy: -159.956958 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.190 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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -609.330873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.330873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.361418 (E_RNA) where: Base-Base interactions energy: -450.969 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.002 local terms energy: -158.391203 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -594.021020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.021020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331028 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.141 local terms energy: -148.878921 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -48.813 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: 210 Temperature: 1.150000 Total energy: -589.031844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.031844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.261814 (E_RNA) where: Base-Base interactions energy: -445.133 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.006 local terms energy: -144.430787 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -579.261174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.261174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.009852 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.124 local terms energy: -146.727812 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -572.194217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.194217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.662698 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.005 local terms energy: -154.071123 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -574.331019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.331019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.834425 (E_RNA) where: Base-Base interactions energy: -431.592 where: short stacking energy: -161.620 Base-Backbone interact. energy: 0.077 local terms energy: -143.320060 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -45.365 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: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -518.548456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.548456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.558243 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -145.399 Base-Backbone interact. energy: 0.312 local terms energy: -129.879179 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -40.903 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: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -624.394853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.394853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.606681 (E_RNA) where: Base-Base interactions energy: -461.088 where: short stacking energy: -177.015 Base-Backbone interact. energy: -0.008 local terms energy: -163.510359 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -50.630 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -613.654366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.654366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.852394 (E_RNA) where: Base-Base interactions energy: -454.401 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.001 local terms energy: -159.450611 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -617.484832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.484832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.767042 (E_RNA) where: Base-Base interactions energy: -456.359 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.002 local terms energy: -161.406783 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -51.621 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -606.890063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.890063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.953062 (E_RNA) where: Base-Base interactions energy: -446.732 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.156 local terms energy: -161.257839 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -602.505520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.505520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.707257 (E_RNA) where: Base-Base interactions energy: -452.524 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.075 local terms energy: -150.108472 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.534 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: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -589.178941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.316987 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.008 local terms energy: -160.118087 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -49.324 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -584.533482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.533482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.734718 (E_RNA) where: Base-Base interactions energy: -429.160 where: short stacking energy: -164.074 Base-Backbone interact. energy: 0.103 local terms energy: -156.074414 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -583.214740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.368074 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.003 local terms energy: -149.834511 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -47.567 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: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -585.829638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.829638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.421234 (E_RNA) where: Base-Base interactions energy: -430.611 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.001 local terms energy: -155.809248 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -515.321601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.321601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.445923 (E_RNA) where: Base-Base interactions energy: -388.228 where: short stacking energy: -142.726 Base-Backbone interact. energy: 6.461 local terms energy: -134.679153 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -627.104330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.104330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.275947 (E_RNA) where: Base-Base interactions energy: -457.401 where: short stacking energy: -176.218 Base-Backbone interact. energy: -0.043 local terms energy: -169.832228 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -617.809591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.809591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.862307 (E_RNA) where: Base-Base interactions energy: -455.540 where: short stacking energy: -174.028 Base-Backbone interact. energy: -0.003 local terms energy: -162.319324 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -616.694363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.694363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.046904 (E_RNA) where: Base-Base interactions energy: -450.041 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.000 local terms energy: -167.005226 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -599.309393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.309393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.632465 (E_RNA) where: Base-Base interactions energy: -447.297 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.002 local terms energy: -152.334213 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.116 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: 212 Temperature: 1.100000 Total energy: -602.088143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.088143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.252406 (E_RNA) where: Base-Base interactions energy: -444.543 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.576 local terms energy: -157.132787 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.307 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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -594.559055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.559055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.837239 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -158.692662 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -576.935631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.935631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286157 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.043 local terms energy: -148.593813 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -589.659705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.659705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017875 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.346 local terms energy: -149.275033 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -516.836910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.836910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.165962 (E_RNA) where: Base-Base interactions energy: -404.238 where: short stacking energy: -149.430 Base-Backbone interact. energy: 0.910 local terms energy: -113.838341 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -8.624 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -36.067 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: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -568.884647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.884647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622542 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.219 local terms energy: -133.075964 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -627.588253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.588253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.717639 (E_RNA) where: Base-Base interactions energy: -459.392 where: short stacking energy: -175.673 Base-Backbone interact. energy: -0.001 local terms energy: -168.325120 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -613.135151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.135151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.458643 (E_RNA) where: Base-Base interactions energy: -450.828 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.569 local terms energy: -162.101467 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -617.019845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.019845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.290121 (E_RNA) where: Base-Base interactions energy: -458.557 where: short stacking energy: -178.880 Base-Backbone interact. energy: -0.001 local terms energy: -158.732081 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -611.851541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.851541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.863308 (E_RNA) where: Base-Base interactions energy: -448.913 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.042 local terms energy: -162.907829 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -596.393978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.393978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.777359 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.002 local terms energy: -149.760791 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -49.762 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -598.472456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.472456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.497494 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.005 local terms energy: -157.027320 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -48.987 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -590.868121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.868121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947153 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.000 local terms energy: -152.724456 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -576.494550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.494550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.277027 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.003 local terms energy: -146.694443 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -522.727567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.727567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.802321 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -149.852 Base-Backbone interact. energy: 2.519 local terms energy: -114.747133 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -565.831560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.831560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.603674 (E_RNA) where: Base-Base interactions energy: -419.048 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.007 local terms energy: -147.548423 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -45.391 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: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -618.481224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.481224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.912260 (E_RNA) where: Base-Base interactions energy: -458.397 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.001 local terms energy: -160.514059 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -627.713605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.713605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.080425 (E_RNA) where: Base-Base interactions energy: -453.340 where: short stacking energy: -176.268 Base-Backbone interact. energy: -0.004 local terms energy: -174.735574 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -53.065 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: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -614.187349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.187349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.457883 (E_RNA) where: Base-Base interactions energy: -457.703 where: short stacking energy: -175.348 Base-Backbone interact. energy: -0.002 local terms energy: -156.753009 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -49.514 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -606.891904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.891904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.315651 (E_RNA) where: Base-Base interactions energy: -447.110 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.005 local terms energy: -160.201265 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -603.244556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.869115 (E_RNA) where: Base-Base interactions energy: -452.524 where: short stacking energy: -173.534 Base-Backbone interact. energy: -0.028 local terms energy: -151.317251 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -595.286497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.286497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.991511 (E_RNA) where: Base-Base interactions energy: -441.325 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.075 local terms energy: -154.592360 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -593.749400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.749400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.209770 (E_RNA) where: Base-Base interactions energy: -439.737 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.012 local terms energy: -155.103614 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -591.151002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.151002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.722045 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.019 local terms energy: -152.354751 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -569.313161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.313161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.413114 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.007 local terms energy: -136.196478 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -48.075 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: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -501.495678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.495678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.054694 (E_RNA) where: Base-Base interactions energy: -390.729 where: short stacking energy: -141.461 Base-Backbone interact. energy: 3.393 local terms energy: -114.718798 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -33.291 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: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -626.272660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.272660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.771302 (E_RNA) where: Base-Base interactions energy: -458.855 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.043 local terms energy: -167.873331 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.871 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: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -618.756846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.756846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.889000 (E_RNA) where: Base-Base interactions energy: -458.300 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.360 local terms energy: -160.229470 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -47.769 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: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -611.848861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.848861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.965450 (E_RNA) where: Base-Base interactions energy: -456.236 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.047 local terms energy: -155.682036 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -607.776329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.776329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.113003 (E_RNA) where: Base-Base interactions energy: -451.409 where: short stacking energy: -171.085 Base-Backbone interact. energy: -0.212 local terms energy: -156.492168 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -597.562440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.562440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.714152 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.590 local terms energy: -155.549931 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -599.573926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.573926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.954981 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.000 local terms energy: -159.520932 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -589.761075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.761075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.039142 (E_RNA) where: Base-Base interactions energy: -442.690 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.001 local terms energy: -147.347778 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -47.961 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: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -575.810968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.810968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356380 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.307 local terms energy: -145.557218 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -575.770325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.770325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310987 (E_RNA) where: Base-Base interactions energy: -436.884 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.000 local terms energy: -139.426769 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -49.827 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: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -512.086603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.086603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.023446 (E_RNA) where: Base-Base interactions energy: -383.971 where: short stacking energy: -138.810 Base-Backbone interact. energy: 1.401 local terms energy: -130.454238 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -627.156565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.156565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.283238 (E_RNA) where: Base-Base interactions energy: -460.418 where: short stacking energy: -181.396 Base-Backbone interact. energy: -0.576 local terms energy: -166.289758 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -625.537133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.537133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.815393 (E_RNA) where: Base-Base interactions energy: -458.129 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.460 local terms energy: -167.226307 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.579 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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -604.551973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.551973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.683708 (E_RNA) where: Base-Base interactions energy: -456.019 where: short stacking energy: -175.007 Base-Backbone interact. energy: -0.293 local terms energy: -148.371329 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -609.949817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.949817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.209042 (E_RNA) where: Base-Base interactions energy: -451.933 where: short stacking energy: -177.114 Base-Backbone interact. energy: -0.000 local terms energy: -158.275344 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -602.209264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.209264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.644502 (E_RNA) where: Base-Base interactions energy: -445.389 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.001 local terms energy: -157.253881 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -599.748063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.748063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.054432 (E_RNA) where: Base-Base interactions energy: -438.959 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.527 local terms energy: -160.694514 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -580.621474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.621474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.820643 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.001 local terms energy: -148.901030 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.408 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: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -589.349525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.600323 (E_RNA) where: Base-Base interactions energy: -443.783 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.575 local terms energy: -145.242506 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.539 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: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -526.913488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.913488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.318642 (E_RNA) where: Base-Base interactions energy: -387.129 where: short stacking energy: -145.395 Base-Backbone interact. energy: 3.244 local terms energy: -145.433587 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -558.748675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.748675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.072447 (E_RNA) where: Base-Base interactions energy: -425.462 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.569 local terms energy: -133.061535 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -629.452709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.452709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.849685 (E_RNA) where: Base-Base interactions energy: -462.802 where: short stacking energy: -173.661 Base-Backbone interact. energy: -0.001 local terms energy: -167.046643 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.850 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: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -614.975075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.975075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.145348 (E_RNA) where: Base-Base interactions energy: -451.086 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.002 local terms energy: -164.056821 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -51.012 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: 217 Temperature: 1.000000 Total energy: -606.593775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.593775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.880213 (E_RNA) where: Base-Base interactions energy: -448.312 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.280 local terms energy: -158.288272 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.628 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: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -607.267179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.267179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.439572 (E_RNA) where: Base-Base interactions energy: -456.719 where: short stacking energy: -178.121 Base-Backbone interact. energy: -0.000 local terms energy: -150.720291 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -49.182 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: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -603.676652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.676652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.895627 (E_RNA) where: Base-Base interactions energy: -446.516 where: short stacking energy: -176.786 Base-Backbone interact. energy: -0.280 local terms energy: -157.100003 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -593.393253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.393253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.742338 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.001 local terms energy: -154.547434 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -585.686719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.686719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.915278 (E_RNA) where: Base-Base interactions energy: -446.404 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.004 local terms energy: -139.507624 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -49.328 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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -583.274435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.274435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642364 (E_RNA) where: Base-Base interactions energy: -439.815 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.004 local terms energy: -143.824251 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -46.146 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: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -535.770805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.770805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.151632 (E_RNA) where: Base-Base interactions energy: -411.259 where: short stacking energy: -147.942 Base-Backbone interact. energy: 2.508 local terms energy: -127.400783 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -38.887 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: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -564.431169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.431169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539061 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.787 local terms energy: -146.156971 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -47.186 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: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -629.102012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.102012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.666205 (E_RNA) where: Base-Base interactions energy: -459.711 where: short stacking energy: -178.355 Base-Backbone interact. energy: -0.002 local terms energy: -169.953420 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -616.783932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.783932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.918028 (E_RNA) where: Base-Base interactions energy: -456.136 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.215 local terms energy: -160.566732 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -49.858 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: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -603.266789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.266789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465167 (E_RNA) where: Base-Base interactions energy: -451.990 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.001 local terms energy: -151.474151 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -607.852014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.107471 (E_RNA) where: Base-Base interactions energy: -443.843 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.864 local terms energy: -163.400445 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -48.805 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: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -598.764190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.764190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.892123 (E_RNA) where: Base-Base interactions energy: -443.678 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.002 local terms energy: -155.211561 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -48.014 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: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -587.008047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.008047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.298517 (E_RNA) where: Base-Base interactions energy: -433.926 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.001 local terms energy: -153.370956 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -581.593000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.593000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016718 (E_RNA) where: Base-Base interactions energy: -443.872 where: short stacking energy: -167.810 Base-Backbone interact. energy: 0.925 local terms energy: -139.069868 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -47.953 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: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -590.909101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.909101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051381 (E_RNA) where: Base-Base interactions energy: -441.191 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.330 local terms energy: -149.530005 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -51.549 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -572.269858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.269858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.482797 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.008 local terms energy: -138.378128 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -48.203 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -524.799920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.799920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.216488 (E_RNA) where: Base-Base interactions energy: -399.663 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.882 local terms energy: -124.671850 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -38.115 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: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -639.435328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.435328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.443722 (E_RNA) where: Base-Base interactions energy: -462.305 where: short stacking energy: -180.116 Base-Backbone interact. energy: -0.044 local terms energy: -177.094317 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -619.552315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.552315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.090915 (E_RNA) where: Base-Base interactions energy: -447.964 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.000 local terms energy: -172.756947 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -607.392791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.392791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.246007 (E_RNA) where: Base-Base interactions energy: -458.265 where: short stacking energy: -176.645 Base-Backbone interact. energy: -0.002 local terms energy: -149.978289 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -47.664 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: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -608.175115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.175115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.451021 (E_RNA) where: Base-Base interactions energy: -452.677 where: short stacking energy: -176.781 Base-Backbone interact. energy: -0.085 local terms energy: -155.688886 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -596.365401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.365401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.481703 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -166.585 Base-Backbone interact. energy: 1.046 local terms energy: -157.909087 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -589.664697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.664697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.081831 (E_RNA) where: Base-Base interactions energy: -438.340 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.006 local terms energy: -152.146817 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -577.819264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.328966 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.002 local terms energy: -144.907272 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -566.636127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.636127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.743547 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.004 local terms energy: -139.473433 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -48.489 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: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -555.904965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.904965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.468138 (E_RNA) where: Base-Base interactions energy: -423.422 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.320 local terms energy: -133.134238 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -530.487669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.487669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.945495 (E_RNA) where: Base-Base interactions energy: -407.638 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.569 local terms energy: -123.222869 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -627.760669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.760669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.897775 (E_RNA) where: Base-Base interactions energy: -463.947 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.042 local terms energy: -163.909351 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -625.234885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.234885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.379989 (E_RNA) where: Base-Base interactions energy: -460.085 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.041 local terms energy: -165.254052 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.960 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: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -612.402524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.402524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.539549 (E_RNA) where: Base-Base interactions energy: -456.951 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.002 local terms energy: -155.586352 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.801 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: 220 Temperature: 1.050000 Total energy: -612.867627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.867627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.996947 (E_RNA) where: Base-Base interactions energy: -449.260 where: short stacking energy: -176.756 Base-Backbone interact. energy: -0.001 local terms energy: -163.735989 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -48.444 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: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -600.305879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.305879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.735347 (E_RNA) where: Base-Base interactions energy: -443.792 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.003 local terms energy: -156.940866 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -588.862625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.862625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.345449 (E_RNA) where: Base-Base interactions energy: -437.027 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.607 local terms energy: -151.905551 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -577.116701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.116701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.761107 (E_RNA) where: Base-Base interactions energy: -427.773 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.004 local terms energy: -149.984058 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -583.550592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.550592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.811543 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.096 local terms energy: -147.600405 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -47.231 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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -534.329932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.329932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.830429 (E_RNA) where: Base-Base interactions energy: -389.254 where: short stacking energy: -141.101 Base-Backbone interact. energy: 0.165 local terms energy: -145.743870 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -553.824041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.824041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.176124 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.001 local terms energy: -138.524450 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -631.221686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.221686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.515650 (E_RNA) where: Base-Base interactions energy: -464.051 where: short stacking energy: -181.046 Base-Backbone interact. energy: -0.001 local terms energy: -167.463901 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -48.871 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: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -616.971593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.971593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.173429 (E_RNA) where: Base-Base interactions energy: -456.369 where: short stacking energy: -179.517 Base-Backbone interact. energy: -0.002 local terms energy: -160.802687 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.213 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: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -622.047868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.047868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.574720 (E_RNA) where: Base-Base interactions energy: -454.736 where: short stacking energy: -174.214 Base-Backbone interact. energy: -0.001 local terms energy: -167.838116 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -605.002051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.002051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.319567 (E_RNA) where: Base-Base interactions energy: -441.762 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.001 local terms energy: -163.555701 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -595.396561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.396561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.801466 (E_RNA) where: Base-Base interactions energy: -438.171 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.006 local terms energy: -157.624626 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -48.796 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: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -571.414181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.414181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.683046 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.005 local terms energy: -132.548725 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -588.336672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.336672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.125244 (E_RNA) where: Base-Base interactions energy: -437.390 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.578 local terms energy: -151.158008 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -49.957 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: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -544.691969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.691969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.477538 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.568 local terms energy: -136.992279 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -42.365 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: 221 Temperature: 1.300000 Total energy: -568.029811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.029811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.574874 (E_RNA) where: Base-Base interactions energy: -428.094 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.090 local terms energy: -140.391097 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -559.293211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.491846 (E_RNA) where: Base-Base interactions energy: -420.140 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.628 local terms energy: -138.723673 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -48.246 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: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -627.634621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.634621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.772359 (E_RNA) where: Base-Base interactions energy: -456.746 where: short stacking energy: -177.155 Base-Backbone interact. energy: -0.002 local terms energy: -171.024237 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -51.041 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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -615.864780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.864780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.948277 (E_RNA) where: Base-Base interactions energy: -450.057 where: short stacking energy: -173.977 Base-Backbone interact. energy: -0.000 local terms energy: -166.029151 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -609.864339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.864339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.933410 (E_RNA) where: Base-Base interactions energy: -454.601 where: short stacking energy: -177.084 Base-Backbone interact. energy: -0.002 local terms energy: -155.330648 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.364 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: 222 Temperature: 1.050000 Total energy: -602.367730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.367730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.770050 (E_RNA) where: Base-Base interactions energy: -447.429 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.006 local terms energy: -155.334713 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -599.421204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.421204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.602861 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.001 local terms energy: -157.223633 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.619 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -594.224472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.224472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.007764 (E_RNA) where: Base-Base interactions energy: -441.429 where: short stacking energy: -176.716 Base-Backbone interact. energy: -0.000 local terms energy: -153.578298 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.571 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: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -545.702239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.702239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.050347 (E_RNA) where: Base-Base interactions energy: -401.611 where: short stacking energy: -154.587 Base-Backbone interact. energy: 2.013 local terms energy: -147.457979 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -573.589758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.967854 (E_RNA) where: Base-Base interactions energy: -428.310 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.296 local terms energy: -145.398079 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -562.574344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.574344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.233180 (E_RNA) where: Base-Base interactions energy: -424.118 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.126 local terms energy: -138.990034 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -568.278339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.278339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438300 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.017 local terms energy: -143.065479 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -626.810525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.810525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.097444 (E_RNA) where: Base-Base interactions energy: -467.196 where: short stacking energy: -180.725 Base-Backbone interact. energy: -0.055 local terms energy: -161.041874 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -618.882363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.882363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.233456 (E_RNA) where: Base-Base interactions energy: -452.788 where: short stacking energy: -176.887 Base-Backbone interact. energy: -0.000 local terms energy: -166.444927 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -605.338533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.338533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.686847 (E_RNA) where: Base-Base interactions energy: -442.930 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.001 local terms energy: -162.756456 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -48.033 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -616.092989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.092989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.392517 (E_RNA) where: Base-Base interactions energy: -454.297 where: short stacking energy: -174.166 Base-Backbone interact. energy: -0.009 local terms energy: -162.103337 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -605.995916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.995916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.607375 (E_RNA) where: Base-Base interactions energy: -448.665 where: short stacking energy: -174.784 Base-Backbone interact. energy: -0.125 local terms energy: -158.071501 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -561.274197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.274197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.608295 (E_RNA) where: Base-Base interactions energy: -426.767 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.449 local terms energy: -134.392326 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -42.886 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -590.318923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.318923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.133234 (E_RNA) where: Base-Base interactions energy: -438.785 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.290 local terms energy: -152.059111 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.979 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -589.917127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.917127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.373229 (E_RNA) where: Base-Base interactions energy: -443.159 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.001 local terms energy: -147.212956 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.971 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -574.346637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.346637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.617770 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.169 local terms energy: -134.819188 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -49.085 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -567.512164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.512164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.619091 (E_RNA) where: Base-Base interactions energy: -423.870 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.010 local terms energy: -144.738850 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -621.868495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.868495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.904941 (E_RNA) where: Base-Base interactions energy: -461.140 where: short stacking energy: -176.293 Base-Backbone interact. energy: -0.001 local terms energy: -160.763991 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -622.478334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.478334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.749188 (E_RNA) where: Base-Base interactions energy: -461.184 where: short stacking energy: -177.947 Base-Backbone interact. energy: -0.407 local terms energy: -161.378408 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -617.594832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.594832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.919179 (E_RNA) where: Base-Base interactions energy: -454.653 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.486 local terms energy: -163.590830 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -608.568066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.568066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.845306 (E_RNA) where: Base-Base interactions energy: -449.831 where: short stacking energy: -176.609 Base-Backbone interact. energy: -0.042 local terms energy: -158.972658 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -592.370856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.370856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626545 (E_RNA) where: Base-Base interactions energy: -446.042 where: short stacking energy: -176.753 Base-Backbone interact. energy: -0.002 local terms energy: -147.230719 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -555.354832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.354832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.801060 (E_RNA) where: Base-Base interactions energy: -413.968 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.709 local terms energy: -142.124423 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -43.952 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: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -581.456223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.456223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695766 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.000 local terms energy: -147.065249 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -586.684995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.684995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.031281 (E_RNA) where: Base-Base interactions energy: -437.909 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.124 local terms energy: -149.066679 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -574.511168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.511168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.025895 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.040 local terms energy: -135.864429 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -49.197 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: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -568.229755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.229755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.989722 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.011 local terms energy: -125.292883 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -634.585944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.585944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.666596 (E_RNA) where: Base-Base interactions energy: -464.150 where: short stacking energy: -177.944 Base-Backbone interact. energy: -0.041 local terms energy: -170.475338 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -622.147227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.147227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.545615 (E_RNA) where: Base-Base interactions energy: -452.508 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.282 local terms energy: -169.755439 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -607.211927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.211927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.665287 (E_RNA) where: Base-Base interactions energy: -445.468 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.163 local terms energy: -162.772032 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -612.084927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.084927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.353604 (E_RNA) where: Base-Base interactions energy: -452.178 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.001 local terms energy: -160.715822 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -603.193919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.193919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.460875 (E_RNA) where: Base-Base interactions energy: -453.599 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.001 local terms energy: -149.983219 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -598.257917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.257917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.374778 (E_RNA) where: Base-Base interactions energy: -447.208 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.006 local terms energy: -151.160658 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -554.882690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.882690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.446524 (E_RNA) where: Base-Base interactions energy: -410.657 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.860 local terms energy: -144.689707 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -572.610113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743469 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.001 local terms energy: -141.152211 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -48.688 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -564.438036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.438036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043060 (E_RNA) where: Base-Base interactions energy: -424.470 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.002 local terms energy: -141.655603 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -566.526335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.526335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.776687 (E_RNA) where: Base-Base interactions energy: -427.869 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.127 local terms energy: -138.780694 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -47.336 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -626.108664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.108664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.234140 (E_RNA) where: Base-Base interactions energy: -461.127 where: short stacking energy: -179.792 Base-Backbone interact. energy: -0.003 local terms energy: -165.104131 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -52.422 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: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -618.016767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.016767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.320541 (E_RNA) where: Base-Base interactions energy: -451.249 where: short stacking energy: -175.684 Base-Backbone interact. energy: -0.041 local terms energy: -167.030240 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -51.662 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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -614.712078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.712078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.215163 (E_RNA) where: Base-Base interactions energy: -452.497 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.589 local terms energy: -162.128849 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.660 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: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -620.439167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.439167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.562671 (E_RNA) where: Base-Base interactions energy: -457.541 where: short stacking energy: -177.737 Base-Backbone interact. energy: -0.002 local terms energy: -165.140597 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -596.293642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.293642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768564 (E_RNA) where: Base-Base interactions energy: -447.175 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.135 local terms energy: -149.458408 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -588.237132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.237132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501144 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.004 local terms energy: -142.424736 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.695 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: 226 Temperature: 1.200000 Total energy: -588.884374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.884374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.282767 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.733 local terms energy: -154.011187 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -548.816203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.816203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.319989 (E_RNA) where: Base-Base interactions energy: -399.239 where: short stacking energy: -147.327 Base-Backbone interact. energy: 0.792 local terms energy: -150.872906 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -41.879 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: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -562.348081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.348081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766573 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.005 local terms energy: -147.588698 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -48.643 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: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -567.142573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.142573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.747423 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.009 local terms energy: -136.531278 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -632.291862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.291862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.520707 (E_RNA) where: Base-Base interactions energy: -466.494 where: short stacking energy: -179.621 Base-Backbone interact. energy: -0.001 local terms energy: -166.026000 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -49.106 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: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -623.501972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.501972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.665794 (E_RNA) where: Base-Base interactions energy: -458.281 where: short stacking energy: -173.054 Base-Backbone interact. energy: -0.288 local terms energy: -165.096774 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.951 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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -615.554094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.554094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.820498 (E_RNA) where: Base-Base interactions energy: -454.838 where: short stacking energy: -175.088 Base-Backbone interact. energy: -0.123 local terms energy: -160.859140 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -604.113122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.113122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.281757 (E_RNA) where: Base-Base interactions energy: -446.538 where: short stacking energy: -177.242 Base-Backbone interact. energy: -0.002 local terms energy: -157.741812 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -607.247637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.247637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.689186 (E_RNA) where: Base-Base interactions energy: -451.226 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.044 local terms energy: -156.418412 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -593.079183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.079183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.296629 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.000 local terms energy: -154.847390 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -48.538 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: 227 Temperature: 1.200000 Total energy: -586.471403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.859196 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.127 local terms energy: -150.762241 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -567.070431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.070431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.812533 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.305 local terms energy: -146.881864 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -49.796 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -536.286478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.286478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.897408 (E_RNA) where: Base-Base interactions energy: -402.596 where: short stacking energy: -145.775 Base-Backbone interact. energy: -0.074 local terms energy: -136.954799 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -556.269205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.269205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.875518 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.001 local terms energy: -138.717622 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -45.986 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: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -631.689548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.689548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.714783 (E_RNA) where: Base-Base interactions energy: -469.206 where: short stacking energy: -178.579 Base-Backbone interact. energy: -0.001 local terms energy: -162.508395 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -51.071 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: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -624.434940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.434940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.658335 (E_RNA) where: Base-Base interactions energy: -459.770 where: short stacking energy: -176.234 Base-Backbone interact. energy: -0.001 local terms energy: -164.887084 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -613.524844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.524844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.011835 (E_RNA) where: Base-Base interactions energy: -449.696 where: short stacking energy: -174.139 Base-Backbone interact. energy: -0.001 local terms energy: -164.314665 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -610.079450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.079450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.314234 (E_RNA) where: Base-Base interactions energy: -449.883 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.001 local terms energy: -160.430136 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.441 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: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -606.925508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.925508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.070505 (E_RNA) where: Base-Base interactions energy: -446.843 where: short stacking energy: -172.977 Base-Backbone interact. energy: -0.164 local terms energy: -160.063803 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -593.981869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.981869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.500369 (E_RNA) where: Base-Base interactions energy: -443.715 where: short stacking energy: -171.118 Base-Backbone interact. energy: 0.692 local terms energy: -151.496582 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -575.357956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.357956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802981 (E_RNA) where: Base-Base interactions energy: -436.798 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.001 local terms energy: -139.003942 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -587.876354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.876354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.318432 (E_RNA) where: Base-Base interactions energy: -441.160 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.004 local terms energy: -147.153971 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -48.772 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -551.537982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.537982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774562 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.472 local terms energy: -131.016910 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -46.011 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: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -538.819778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.819778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.931049 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -152.834 Base-Backbone interact. energy: 2.777 local terms energy: -122.184186 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -626.931965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.931965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.188857 (E_RNA) where: Base-Base interactions energy: -461.215 where: short stacking energy: -174.949 Base-Backbone interact. energy: -0.002 local terms energy: -165.972438 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -50.264 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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -611.783078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.783078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.226412 (E_RNA) where: Base-Base interactions energy: -453.860 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.005 local terms energy: -158.361459 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.968 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -607.810692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.810692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.042963 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.001 local terms energy: -161.109344 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.232 (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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -607.700720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824766 (E_RNA) where: Base-Base interactions energy: -454.897 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.002 local terms energy: -153.147955 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -604.729484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.729484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.863216 (E_RNA) where: Base-Base interactions energy: -448.871 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.290 local terms energy: -155.702198 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.889 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -585.905327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.016803 (E_RNA) where: Base-Base interactions energy: -440.324 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.359 local terms energy: -145.334328 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -580.773071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.773071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193230 (E_RNA) where: Base-Base interactions energy: -435.510 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.080 local terms energy: -145.603423 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -48.730 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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -575.845664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.962553 (E_RNA) where: Base-Base interactions energy: -440.158 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.002 local terms energy: -135.803205 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -48.324 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -560.598304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.598304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188926 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.493 local terms energy: -139.242237 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -47.863 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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -530.862452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.862452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.328151 (E_RNA) where: Base-Base interactions energy: -387.753 where: short stacking energy: -140.798 Base-Backbone interact. energy: -0.173 local terms energy: -146.029731 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -628.873363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.873363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.144936 (E_RNA) where: Base-Base interactions energy: -467.494 where: short stacking energy: -180.473 Base-Backbone interact. energy: -0.000 local terms energy: -161.650223 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -49.496 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -619.734588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.734588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.542857 (E_RNA) where: Base-Base interactions energy: -450.311 where: short stacking energy: -175.461 Base-Backbone interact. energy: -0.239 local terms energy: -170.056573 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -614.474059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.474059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.766259 (E_RNA) where: Base-Base interactions energy: -446.771 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.000 local terms energy: -168.506590 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -602.225714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.225714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.710133 (E_RNA) where: Base-Base interactions energy: -456.417 where: short stacking energy: -174.762 Base-Backbone interact. energy: -0.001 local terms energy: -146.487323 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.484 (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: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -597.645638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.645638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.954675 (E_RNA) where: Base-Base interactions energy: -440.934 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.001 local terms energy: -157.020358 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -602.630751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.630751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.257968 (E_RNA) where: Base-Base interactions energy: -456.100 where: short stacking energy: -177.451 Base-Backbone interact. energy: -0.003 local terms energy: -147.155614 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -596.227728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.227728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.521549 (E_RNA) where: Base-Base interactions energy: -443.935 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.001 local terms energy: -152.684830 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -570.077271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.077271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969541 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -172.562 Base-Backbone interact. energy: 0.191 local terms energy: -130.192128 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -574.327663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.327663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.826474 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.002 local terms energy: -134.787181 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -47.972 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: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -502.885345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.885345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.706533 (E_RNA) where: Base-Base interactions energy: -384.631 where: short stacking energy: -137.320 Base-Backbone interact. energy: 0.771 local terms energy: -120.993059 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -631.147255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.147255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.517778 (E_RNA) where: Base-Base interactions energy: -465.971 where: short stacking energy: -180.335 Base-Backbone interact. energy: -0.002 local terms energy: -165.545541 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -624.521956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.521956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.173537 (E_RNA) where: Base-Base interactions energy: -452.677 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.819 local terms energy: -172.374200 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -619.121680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.121680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.140319 (E_RNA) where: Base-Base interactions energy: -458.635 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.578 local terms energy: -159.927931 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.265 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: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -616.509227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.509227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.666250 (E_RNA) where: Base-Base interactions energy: -448.013 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.289 local terms energy: -168.364360 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -590.721001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.721001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.118733 (E_RNA) where: Base-Base interactions energy: -446.326 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.002 local terms energy: -144.789937 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.700 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -585.563250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.563250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.996548 (E_RNA) where: Base-Base interactions energy: -435.787 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.127 local terms energy: -150.453920 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -599.638754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.638754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.774932 (E_RNA) where: Base-Base interactions energy: -446.108 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.004 local terms energy: -153.663107 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.731 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -577.731759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.970402 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.003 local terms energy: -149.203514 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.352 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: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -559.685304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.685304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.364212 (E_RNA) where: Base-Base interactions energy: -415.352 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.152 local terms energy: -144.989707 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -498.975651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.975651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.538945 (E_RNA) where: Base-Base interactions energy: -387.195 where: short stacking energy: -145.451 Base-Backbone interact. energy: 0.209 local terms energy: -117.965653 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -639.436002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.436002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.505166 (E_RNA) where: Base-Base interactions energy: -475.047 where: short stacking energy: -179.262 Base-Backbone interact. energy: -0.001 local terms energy: -164.457612 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -624.400294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.400294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.661096 (E_RNA) where: Base-Base interactions energy: -461.453 where: short stacking energy: -178.698 Base-Backbone interact. energy: -0.000 local terms energy: -163.208349 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -607.269349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.269349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355244 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.003 local terms energy: -161.367747 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -612.759451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.759451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.067568 (E_RNA) where: Base-Base interactions energy: -444.006 where: short stacking energy: -175.461 Base-Backbone interact. energy: -0.624 local terms energy: -168.443030 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -597.011732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.011732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.323967 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.361 local terms energy: -153.099448 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -601.270831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.270831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.446213 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -175.373 Base-Backbone interact. energy: -0.041 local terms energy: -158.085394 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -51.903 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: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -592.433890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.578820 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.165 local terms energy: -153.742937 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -45.737 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: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -577.737325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.737325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.325314 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -164.298 Base-Backbone interact. energy: 1.325 local terms energy: -152.667874 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -47.433 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: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -511.819866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.819866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.684250 (E_RNA) where: Base-Base interactions energy: -381.207 where: short stacking energy: -143.140 Base-Backbone interact. energy: -0.311 local terms energy: -133.686034 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -549.957737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.957737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435139 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.010 local terms energy: -129.737794 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -631.785834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.785834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.056163 (E_RNA) where: Base-Base interactions energy: -459.555 where: short stacking energy: -178.250 Base-Backbone interact. energy: -0.239 local terms energy: -172.262636 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -49.528 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: 233 Temperature: 0.950000 Total energy: -618.958302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.958302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.247059 (E_RNA) where: Base-Base interactions energy: -456.033 where: short stacking energy: -175.535 Base-Backbone interact. energy: -0.001 local terms energy: -163.213053 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -51.054 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -608.484049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.484049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167091 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.212 local terms energy: -166.631621 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -50.355 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -608.494258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.494258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.663807 (E_RNA) where: Base-Base interactions energy: -458.411 where: short stacking energy: -173.743 Base-Backbone interact. energy: -0.005 local terms energy: -150.247454 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -605.996920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.996920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.157474 (E_RNA) where: Base-Base interactions energy: -447.404 where: short stacking energy: -175.081 Base-Backbone interact. energy: -0.000 local terms energy: -158.795462 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -591.173620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.173620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.422715 (E_RNA) where: Base-Base interactions energy: -441.971 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.042 local terms energy: -149.409407 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.359 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: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -579.028512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.028512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.311045 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.002 local terms energy: -145.357443 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -586.640217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.557448 (E_RNA) where: Base-Base interactions energy: -446.454 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.004 local terms energy: -141.098983 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -527.113368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.113368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.041280 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -153.448 Base-Backbone interact. energy: 2.327 local terms energy: -126.331126 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -562.854318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.552630 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.005 local terms energy: -153.413765 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -625.617461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.617461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.931054 (E_RNA) where: Base-Base interactions energy: -459.396 where: short stacking energy: -176.732 Base-Backbone interact. energy: -0.001 local terms energy: -166.534716 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -625.296128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.296128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.497483 (E_RNA) where: Base-Base interactions energy: -463.900 where: short stacking energy: -181.259 Base-Backbone interact. energy: -0.042 local terms energy: -161.556001 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -604.736227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.736227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.972870 (E_RNA) where: Base-Base interactions energy: -447.844 where: short stacking energy: -175.819 Base-Backbone interact. energy: -0.009 local terms energy: -157.119134 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -614.023573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.023573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.539537 (E_RNA) where: Base-Base interactions energy: -448.526 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.002 local terms energy: -166.011943 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -594.899774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.126453 (E_RNA) where: Base-Base interactions energy: -460.227 where: short stacking energy: -179.977 Base-Backbone interact. energy: -0.003 local terms energy: -134.897202 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -588.838376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.838376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076262 (E_RNA) where: Base-Base interactions energy: -447.883 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.001 local terms energy: -142.988190 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -578.982048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.982048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.758103 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.001 local terms energy: -152.837491 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -577.761325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.761325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.218264 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.002 local terms energy: -154.949874 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -574.991185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.991185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.407730 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.489 local terms energy: -152.202828 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -512.603659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.603659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.296324 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -152.378 Base-Backbone interact. energy: 0.115 local terms energy: -110.169763 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.693 (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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -625.713153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.713153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.733890 (E_RNA) where: Base-Base interactions energy: -457.183 where: short stacking energy: -178.604 Base-Backbone interact. energy: -0.469 local terms energy: -168.081945 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -616.690898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.690898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.265613 (E_RNA) where: Base-Base interactions energy: -452.888 where: short stacking energy: -177.861 Base-Backbone interact. energy: -0.004 local terms energy: -164.373705 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -614.392731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.392731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.644025 (E_RNA) where: Base-Base interactions energy: -451.127 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.002 local terms energy: -163.514886 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -609.140578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.140578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.239138 (E_RNA) where: Base-Base interactions energy: -454.208 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.000 local terms energy: -155.030652 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -601.538094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.538094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788594 (E_RNA) where: Base-Base interactions energy: -452.642 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.001 local terms energy: -150.016179 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -585.568400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036045 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.439 local terms energy: -146.975232 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -580.419620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.419620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.654882 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.001 local terms energy: -145.925211 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.165 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: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -577.460904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.460904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.456742 (E_RNA) where: Base-Base interactions energy: -433.630 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.001 local terms energy: -144.998606 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -565.993627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.552101 (E_RNA) where: Base-Base interactions energy: -419.208 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.003 local terms energy: -147.341015 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -530.128573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.128573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.457056 (E_RNA) where: Base-Base interactions energy: -406.817 where: short stacking energy: -148.913 Base-Backbone interact. energy: 0.386 local terms energy: -124.025571 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -38.398 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: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -634.515728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.515728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.870434 (E_RNA) where: Base-Base interactions energy: -465.240 where: short stacking energy: -180.856 Base-Backbone interact. energy: -0.041 local terms energy: -169.589682 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.605 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: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -618.776621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.776621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.231261 (E_RNA) where: Base-Base interactions energy: -456.465 where: short stacking energy: -175.532 Base-Backbone interact. energy: -0.164 local terms energy: -162.601445 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -614.432654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.432654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.990316 (E_RNA) where: Base-Base interactions energy: -458.454 where: short stacking energy: -176.358 Base-Backbone interact. energy: -0.042 local terms energy: -156.494731 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -598.512989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.840312 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.008 local terms energy: -160.463469 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -600.847695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.847695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.043361 (E_RNA) where: Base-Base interactions energy: -449.988 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.413 local terms energy: -150.642223 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -586.367206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.367206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.194177 (E_RNA) where: Base-Base interactions energy: -430.254 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.122 local terms energy: -156.818659 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -583.405255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.405255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.595613 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.001 local terms energy: -143.418536 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -578.432786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.432786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.454780 (E_RNA) where: Base-Base interactions energy: -436.638 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.412 local terms energy: -141.404252 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -46.469 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: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -569.669493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.101119 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.001 local terms energy: -153.995205 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -48.099 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: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -522.086195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.086195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.660557 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -148.993 Base-Backbone interact. energy: 1.378 local terms energy: -118.172911 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -622.062590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.062590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.404994 (E_RNA) where: Base-Base interactions energy: -451.723 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.636 local terms energy: -170.045700 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -625.686734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.686734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.796324 (E_RNA) where: Base-Base interactions energy: -455.188 where: short stacking energy: -176.169 Base-Backbone interact. energy: -0.000 local terms energy: -171.134771 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -616.104000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.104000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.261354 (E_RNA) where: Base-Base interactions energy: -456.080 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.000 local terms energy: -160.180488 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -47.996 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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -608.190634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.190634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.330075 (E_RNA) where: Base-Base interactions energy: -456.100 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.002 local terms energy: -152.228379 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -48.450 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: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -602.068969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.068969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.908264 (E_RNA) where: Base-Base interactions energy: -445.318 where: short stacking energy: -175.663 Base-Backbone interact. energy: -0.123 local terms energy: -157.466500 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -593.368113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.368113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.808479 (E_RNA) where: Base-Base interactions energy: -444.714 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.126 local terms energy: -148.968612 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -50.644 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: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -586.328451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.328451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.677308 (E_RNA) where: Base-Base interactions energy: -443.681 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.001 local terms energy: -142.995233 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -49.383 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: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -576.546886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.546886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992047 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.037 local terms energy: -149.390411 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -579.402053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.402053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.988603 (E_RNA) where: Base-Base interactions energy: -437.994 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.239 local terms energy: -141.755605 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -512.988328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.988328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.765949 (E_RNA) where: Base-Base interactions energy: -390.569 where: short stacking energy: -147.020 Base-Backbone interact. energy: 0.112 local terms energy: -124.308047 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -38.706 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -621.051427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.051427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.146222 (E_RNA) where: Base-Base interactions energy: -454.810 where: short stacking energy: -173.938 Base-Backbone interact. energy: -0.314 local terms energy: -166.022460 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -622.882642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.882642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.987528 (E_RNA) where: Base-Base interactions energy: -465.201 where: short stacking energy: -180.688 Base-Backbone interact. energy: -0.001 local terms energy: -157.785705 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -616.073975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.073975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.194049 (E_RNA) where: Base-Base interactions energy: -454.438 where: short stacking energy: -175.768 Base-Backbone interact. energy: -0.001 local terms energy: -161.754365 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -50.829 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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -594.617064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.617064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.850592 (E_RNA) where: Base-Base interactions energy: -455.146 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.124 local terms energy: -139.580385 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -610.402479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.402479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.569338 (E_RNA) where: Base-Base interactions energy: -451.604 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.001 local terms energy: -160.194162 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -586.761683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.761683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.951766 (E_RNA) where: Base-Base interactions energy: -444.050 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.691 local terms energy: -142.210872 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -44.645 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: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -582.254529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.548358 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.488 local terms energy: -158.121895 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.294 (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: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -579.656667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.656667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.199229 (E_RNA) where: Base-Base interactions energy: -430.074 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.001 local terms energy: -150.324351 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -564.801499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.801499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174248 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.027 local terms energy: -136.201422 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -516.898318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.898318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.427416 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -149.800 Base-Backbone interact. energy: 2.875 local terms energy: -124.140187 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -622.293461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.293461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.379122 (E_RNA) where: Base-Base interactions energy: -456.685 where: short stacking energy: -177.528 Base-Backbone interact. energy: -0.598 local terms energy: -166.002905 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -618.053261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.053261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.431632 (E_RNA) where: Base-Base interactions energy: -453.142 where: short stacking energy: -174.563 Base-Backbone interact. energy: -0.002 local terms energy: -165.555593 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -606.006651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.006651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.464442 (E_RNA) where: Base-Base interactions energy: -447.474 where: short stacking energy: -171.789 Base-Backbone interact. energy: 0.659 local terms energy: -159.649756 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -617.372779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.372779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.508150 (E_RNA) where: Base-Base interactions energy: -457.351 where: short stacking energy: -179.023 Base-Backbone interact. energy: -0.124 local terms energy: -160.132175 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -598.605668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.605668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.741313 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.002 local terms energy: -152.666214 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -48.559 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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -588.146393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.146393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705025 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.000 local terms energy: -154.379404 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -584.103105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.103105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.592358 (E_RNA) where: Base-Base interactions energy: -437.424 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.005 local terms energy: -150.439495 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -582.407816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.407816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708967 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.002 local terms energy: -153.221181 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -563.907102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.907102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.472183 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.221 local terms energy: -140.062460 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -48.386 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: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -507.136621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.136621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.437151 (E_RNA) where: Base-Base interactions energy: -391.769 where: short stacking energy: -146.379 Base-Backbone interact. energy: 7.495 local terms energy: -124.163192 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -632.080944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.080944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.411746 (E_RNA) where: Base-Base interactions energy: -458.544 where: short stacking energy: -179.525 Base-Backbone interact. energy: -0.279 local terms energy: -174.059562 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -615.222719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.222719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.632725 (E_RNA) where: Base-Base interactions energy: -452.514 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.005 local terms energy: -163.114362 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -49.493 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: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -619.180682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.180682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.260765 (E_RNA) where: Base-Base interactions energy: -454.442 where: short stacking energy: -174.354 Base-Backbone interact. energy: -0.157 local terms energy: -164.661984 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -49.997 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -604.967112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.298108 (E_RNA) where: Base-Base interactions energy: -440.102 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.000 local terms energy: -165.195552 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -604.553731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.553731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.742505 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.000 local terms energy: -163.415992 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -596.881167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.881167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.423135 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.200 local terms energy: -157.202824 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -581.872058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.872058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.178819 (E_RNA) where: Base-Base interactions energy: -430.027 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.241 local terms energy: -152.910454 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -585.911680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.911680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.372592 (E_RNA) where: Base-Base interactions energy: -437.201 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.003 local terms energy: -149.412478 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -506.824913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.824913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.375308 (E_RNA) where: Base-Base interactions energy: -389.766 where: short stacking energy: -141.060 Base-Backbone interact. energy: 5.658 local terms energy: -123.267366 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -551.417417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.417417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981938 (E_RNA) where: Base-Base interactions energy: -416.673 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.005 local terms energy: -135.304251 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -48.292 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: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -635.728959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.728959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.240783 (E_RNA) where: Base-Base interactions energy: -464.077 where: short stacking energy: -182.374 Base-Backbone interact. energy: -0.001 local terms energy: -172.226252 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -618.302062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.302062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.512705 (E_RNA) where: Base-Base interactions energy: -455.888 where: short stacking energy: -174.929 Base-Backbone interact. energy: -0.045 local terms energy: -162.579615 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -615.081435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.081435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.209332 (E_RNA) where: Base-Base interactions energy: -452.577 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.126 local terms energy: -162.770671 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -612.611094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.611094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.970016 (E_RNA) where: Base-Base interactions energy: -449.186 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.083 local terms energy: -163.701315 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -603.120422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.120422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.523223 (E_RNA) where: Base-Base interactions energy: -447.806 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.001 local terms energy: -155.715683 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -585.245770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.245770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652164 (E_RNA) where: Base-Base interactions energy: -432.217 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.575 local terms energy: -152.859545 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -46.182 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: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -581.657894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228803 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.004 local terms energy: -147.687145 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -575.578804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.578804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894723 (E_RNA) where: Base-Base interactions energy: -428.759 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.560 local terms energy: -146.838191 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -539.077365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.077365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.775770 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.926 local terms energy: -132.593634 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -42.118 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -554.690705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.690705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.281684 (E_RNA) where: Base-Base interactions energy: -430.469 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.012 local terms energy: -125.312646 where: bonds (distance) C4'-P energy: -10.014 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -623.724037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.724037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.952480 (E_RNA) where: Base-Base interactions energy: -457.406 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.042 local terms energy: -166.504508 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -629.035387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.035387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.280212 (E_RNA) where: Base-Base interactions energy: -464.534 where: short stacking energy: -177.542 Base-Backbone interact. energy: -0.041 local terms energy: -164.704713 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -606.676210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.676210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.945042 (E_RNA) where: Base-Base interactions energy: -453.024 where: short stacking energy: -177.877 Base-Backbone interact. energy: -0.002 local terms energy: -154.922586 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -602.806664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.806664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.135364 (E_RNA) where: Base-Base interactions energy: -454.233 where: short stacking energy: -175.314 Base-Backbone interact. energy: -0.001 local terms energy: -150.944939 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -600.702279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.702279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326024 (E_RNA) where: Base-Base interactions energy: -460.068 where: short stacking energy: -177.952 Base-Backbone interact. energy: -0.006 local terms energy: -141.252157 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.121 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -585.510142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.510142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.793424 (E_RNA) where: Base-Base interactions energy: -440.742 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.002 local terms energy: -145.049473 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -50.447 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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -575.886133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.886133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317276 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.007 local terms energy: -142.116736 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -45.467 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -575.451521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.451521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.996473 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.166 local terms energy: -139.269682 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -578.272812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.272812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.397052 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.001 local terms energy: -146.830318 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -47.738 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: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -530.349630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.349630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.173128 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -148.025 Base-Backbone interact. energy: 0.123 local terms energy: -125.399927 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -37.910 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: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -619.774922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.774922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.193904 (E_RNA) where: Base-Base interactions energy: -456.659 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.002 local terms energy: -163.532407 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -617.760118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.760118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.255198 (E_RNA) where: Base-Base interactions energy: -446.191 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.311 local terms energy: -171.753460 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -50.648 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: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -613.615206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.615206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.745130 (E_RNA) where: Base-Base interactions energy: -459.029 where: short stacking energy: -177.908 Base-Backbone interact. energy: -0.001 local terms energy: -154.715749 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -51.321 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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -613.456856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.456856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.895466 (E_RNA) where: Base-Base interactions energy: -457.654 where: short stacking energy: -177.806 Base-Backbone interact. energy: -0.417 local terms energy: -155.825196 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -594.666771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.666771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886997 (E_RNA) where: Base-Base interactions energy: -447.946 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.000 local terms energy: -146.941028 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -591.331761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.331761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.877731 (E_RNA) where: Base-Base interactions energy: -451.685 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.001 local terms energy: -140.191772 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -607.196858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.613725 (E_RNA) where: Base-Base interactions energy: -444.203 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.000 local terms energy: -163.410126 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -579.619420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588706 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.043 local terms energy: -146.378439 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -555.863192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.863192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.181932 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.000 local terms energy: -144.747285 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -534.677361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.677361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.605846 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.815 local terms energy: -136.938873 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -631.238386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.238386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.460087 (E_RNA) where: Base-Base interactions energy: -463.129 where: short stacking energy: -179.345 Base-Backbone interact. energy: -0.241 local terms energy: -168.089629 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -614.563964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.563964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.809009 (E_RNA) where: Base-Base interactions energy: -463.907 where: short stacking energy: -180.329 Base-Backbone interact. energy: -0.243 local terms energy: -151.169932 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -615.936523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.936523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.187371 (E_RNA) where: Base-Base interactions energy: -454.156 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.001 local terms energy: -162.030587 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -602.485810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.485810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.647224 (E_RNA) where: Base-Base interactions energy: -453.223 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.002 local terms energy: -149.422017 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -596.530333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.530333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.577403 (E_RNA) where: Base-Base interactions energy: -444.556 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.001 local terms energy: -153.569727 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -584.127764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.127764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.413922 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.001 local terms energy: -150.908436 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -50.314 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: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -582.292347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.292347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.233802 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.631 local terms energy: -141.628758 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -581.239943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.239943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.635182 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.290 local terms energy: -147.021148 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -47.976 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: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -548.860347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.860347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.026382 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -154.326 Base-Backbone interact. energy: 5.294 local terms energy: -141.235948 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -553.953612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.953612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.275763 (E_RNA) where: Base-Base interactions energy: -414.621 where: short stacking energy: -153.334 Base-Backbone interact. energy: -0.169 local terms energy: -139.485673 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.088 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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -624.492143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.492143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.509696 (E_RNA) where: Base-Base interactions energy: -466.182 where: short stacking energy: -178.437 Base-Backbone interact. energy: -0.000 local terms energy: -158.327300 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.360 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: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -616.776072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.776072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.912512 (E_RNA) where: Base-Base interactions energy: -456.315 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.005 local terms energy: -160.591869 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -613.760347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.760347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.047937 (E_RNA) where: Base-Base interactions energy: -452.996 where: short stacking energy: -180.958 Base-Backbone interact. energy: -0.043 local terms energy: -163.346741 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -612.179238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.179238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.563921 (E_RNA) where: Base-Base interactions energy: -457.941 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.001 local terms energy: -154.762555 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -590.704301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.704301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807983 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.002 local terms energy: -153.390256 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -585.972919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.972919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.123388 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.651 local terms energy: -145.076957 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -585.113678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.515317 (E_RNA) where: Base-Base interactions energy: -439.754 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.021 local terms energy: -146.624263 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -574.098562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.098562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954625 (E_RNA) where: Base-Base interactions energy: -428.069 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.001 local terms energy: -146.884757 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -534.159354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.120123 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -152.507 Base-Backbone interact. energy: 1.211 local terms energy: -134.420497 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -561.703680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.703680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011784 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.177 local terms energy: -135.994559 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -620.589737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.589737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.596977 (E_RNA) where: Base-Base interactions energy: -459.017 where: short stacking energy: -177.776 Base-Backbone interact. energy: -0.001 local terms energy: -161.579350 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -612.975815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.975815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.202068 (E_RNA) where: Base-Base interactions energy: -455.994 where: short stacking energy: -178.343 Base-Backbone interact. energy: -0.031 local terms energy: -157.176670 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -46.742 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -616.580731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.580731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.917781 (E_RNA) where: Base-Base interactions energy: -457.596 where: short stacking energy: -177.161 Base-Backbone interact. energy: -0.004 local terms energy: -159.320350 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -597.314129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.314129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183551 (E_RNA) where: Base-Base interactions energy: -455.354 where: short stacking energy: -181.797 Base-Backbone interact. energy: -0.011 local terms energy: -144.967755 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -595.824402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.824402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.326132 (E_RNA) where: Base-Base interactions energy: -439.421 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.003 local terms energy: -156.902017 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -49.977 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: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -590.036325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.036325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.642537 (E_RNA) where: Base-Base interactions energy: -447.667 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.000 local terms energy: -142.975293 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -51.362 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: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -589.593703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.593703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.806594 (E_RNA) where: Base-Base interactions energy: -450.580 where: short stacking energy: -173.111 Base-Backbone interact. energy: 4.649 local terms energy: -143.875683 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.143 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: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -579.576757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.576757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.827101 (E_RNA) where: Base-Base interactions energy: -441.732 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.001 local terms energy: -140.034501 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -575.575102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.575102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.821547 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.000 local terms energy: -139.493692 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.167 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: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -532.451835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.451835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.227567 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -143.585 Base-Backbone interact. energy: 2.059 local terms energy: -133.835874 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -37.149 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: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -624.426067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.426067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.886204 (E_RNA) where: Base-Base interactions energy: -457.547 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.001 local terms energy: -167.337330 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -52.651 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -620.979620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.979620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.128825 (E_RNA) where: Base-Base interactions energy: -459.503 where: short stacking energy: -173.424 Base-Backbone interact. energy: -0.001 local terms energy: -161.625678 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -607.773601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.773601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.118118 (E_RNA) where: Base-Base interactions energy: -453.931 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.000 local terms energy: -154.187070 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -598.861696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.861696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.421336 (E_RNA) where: Base-Base interactions energy: -452.372 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.280 local terms energy: -147.219567 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -592.821912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116920 (E_RNA) where: Base-Base interactions energy: -448.965 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.240 local terms energy: -143.912296 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.200 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: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -596.610773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.610773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.774245 (E_RNA) where: Base-Base interactions energy: -442.827 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.500 local terms energy: -153.447715 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.713 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: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -588.343824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.343824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.789531 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.002 local terms energy: -151.550139 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -578.511590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.511590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.035446 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.001 local terms energy: -146.642186 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -574.635931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.635931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.890806 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.333 local terms energy: -149.591066 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -507.033442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.033442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.722807 (E_RNA) where: Base-Base interactions energy: -379.510 where: short stacking energy: -136.715 Base-Backbone interact. energy: 0.819 local terms energy: -133.031323 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -624.933670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.933670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.125464 (E_RNA) where: Base-Base interactions energy: -457.116 where: short stacking energy: -179.627 Base-Backbone interact. energy: -0.000 local terms energy: -168.065116 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -626.119946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.119946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.508042 (E_RNA) where: Base-Base interactions energy: -459.019 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.413 local terms energy: -167.075760 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -51.458 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: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -602.548929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.548929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.939057 (E_RNA) where: Base-Base interactions energy: -446.462 where: short stacking energy: -172.197 Base-Backbone interact. energy: -0.001 local terms energy: -156.475835 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -602.384900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.384900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861549 (E_RNA) where: Base-Base interactions energy: -441.410 where: short stacking energy: -166.916 Base-Backbone interact. energy: 0.171 local terms energy: -161.622217 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -601.671184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.671184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.124525 (E_RNA) where: Base-Base interactions energy: -450.621 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.290 local terms energy: -151.213829 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -593.374575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.884568 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.042 local terms energy: -159.321911 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -582.634584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.634584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.787479 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.002 local terms energy: -147.113191 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.416 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: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -588.131471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.325811 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.172 local terms energy: -150.055304 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -49.878 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: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -578.914272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.162051 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.241 local terms energy: -143.949211 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -48.068 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: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -521.289858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.289858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.816696 (E_RNA) where: Base-Base interactions energy: -394.945 where: short stacking energy: -148.858 Base-Backbone interact. energy: 2.778 local terms energy: -130.431308 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -619.728849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.728849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.956400 (E_RNA) where: Base-Base interactions energy: -453.292 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.284 local terms energy: -166.598831 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -623.250571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.250571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.407050 (E_RNA) where: Base-Base interactions energy: -452.480 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.124 local terms energy: -170.803018 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -611.262498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.262498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.643783 (E_RNA) where: Base-Base interactions energy: -453.610 where: short stacking energy: -175.418 Base-Backbone interact. energy: -0.435 local terms energy: -157.599022 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -604.680359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.680359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.918426 (E_RNA) where: Base-Base interactions energy: -452.086 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.001 local terms energy: -152.830912 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -599.533519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.533519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.692985 (E_RNA) where: Base-Base interactions energy: -453.914 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.122 local terms energy: -145.656457 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -49.613 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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -592.120533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.120533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.505489 (E_RNA) where: Base-Base interactions energy: -445.372 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.003 local terms energy: -147.130338 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -582.708883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.708883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439687 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.575 local terms energy: -152.024771 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -50.014 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -578.927684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.927684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229416 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.362 local terms energy: -143.513469 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.179 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -568.144320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.144320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.414653 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.005 local terms energy: -133.799583 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -525.449694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.449694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.321971 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -143.270 Base-Backbone interact. energy: 0.184 local terms energy: -119.803738 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -631.690232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.690232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.777066 (E_RNA) where: Base-Base interactions energy: -460.786 where: short stacking energy: -178.055 Base-Backbone interact. energy: -0.332 local terms energy: -170.659342 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -51.811 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: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -623.137644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.137644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.242872 (E_RNA) where: Base-Base interactions energy: -449.266 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.292 local terms energy: -174.512463 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -613.404466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.404466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.542647 (E_RNA) where: Base-Base interactions energy: -447.861 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.041 local terms energy: -165.640148 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -607.310431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.310431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.418665 (E_RNA) where: Base-Base interactions energy: -450.027 where: short stacking energy: -176.487 Base-Backbone interact. energy: -0.001 local terms energy: -157.389921 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -597.493378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.493378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.632580 (E_RNA) where: Base-Base interactions energy: -453.815 where: short stacking energy: -177.121 Base-Backbone interact. energy: -0.243 local terms energy: -143.584812 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -596.217387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.217387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542259 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.173 local terms energy: -152.001819 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -48.373 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: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -580.002040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.002040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.107795 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.001 local terms energy: -151.321467 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -583.531146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.531146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786674 (E_RNA) where: Base-Base interactions energy: -433.310 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.000 local terms energy: -150.476381 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.547 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -559.498585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.498585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461753 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.001 local terms energy: -142.411035 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -506.185057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.185057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.241494 (E_RNA) where: Base-Base interactions energy: -404.726 where: short stacking energy: -150.213 Base-Backbone interact. energy: 1.182 local terms energy: -103.697210 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -630.193298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.193298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.606559 (E_RNA) where: Base-Base interactions energy: -457.148 where: short stacking energy: -177.022 Base-Backbone interact. energy: -0.294 local terms energy: -173.164084 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -50.632 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: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -624.537151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.537151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.816880 (E_RNA) where: Base-Base interactions energy: -461.693 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.211 local terms energy: -162.913056 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -48.010 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: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -619.929722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.929722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.002748 (E_RNA) where: Base-Base interactions energy: -449.924 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.006 local terms energy: -170.175738 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -611.553923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.553923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.147747 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.041 local terms energy: -168.662392 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -599.746074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.746074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.109280 (E_RNA) where: Base-Base interactions energy: -443.682 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.293 local terms energy: -156.134211 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -48.744 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: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -577.473586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.473586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813359 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.623 local terms energy: -143.154616 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -591.559553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.559553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.203147 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.001 local terms energy: -149.113960 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -572.167187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.167187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.683410 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.003 local terms energy: -135.346318 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -566.986371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.986371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533292 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.007 local terms energy: -136.332341 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -45.883 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -513.784749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.784749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.576189 (E_RNA) where: Base-Base interactions energy: -392.724 where: short stacking energy: -146.058 Base-Backbone interact. energy: 1.839 local terms energy: -123.964066 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -624.401817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.401817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.564007 (E_RNA) where: Base-Base interactions energy: -462.656 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.001 local terms energy: -161.907161 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -623.595747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.595747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.846689 (E_RNA) where: Base-Base interactions energy: -457.869 where: short stacking energy: -173.638 Base-Backbone interact. energy: -0.042 local terms energy: -165.935623 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -616.479603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.479603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.689810 (E_RNA) where: Base-Base interactions energy: -460.146 where: short stacking energy: -176.327 Base-Backbone interact. energy: -0.001 local terms energy: -156.542404 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -606.676525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.676525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.983919 (E_RNA) where: Base-Base interactions energy: -445.471 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.008 local terms energy: -163.754251 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -593.060015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.346007 (E_RNA) where: Base-Base interactions energy: -436.191 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.172 local terms energy: -156.983099 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -585.811061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.051772 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.034 local terms energy: -149.043675 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.286 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: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -577.740684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.740684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.028972 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.002 local terms energy: -150.258275 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -47.612 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: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -583.072016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.618252 (E_RNA) where: Base-Base interactions energy: -435.090 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.001 local terms energy: -148.527272 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -570.672352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.672352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128621 (E_RNA) where: Base-Base interactions energy: -433.967 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.002 local terms energy: -137.159999 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -49.225 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: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -502.418044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.418044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.923851 (E_RNA) where: Base-Base interactions energy: -382.142 where: short stacking energy: -143.033 Base-Backbone interact. energy: 0.021 local terms energy: -122.802380 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -627.614208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.614208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.896229 (E_RNA) where: Base-Base interactions energy: -460.727 where: short stacking energy: -177.188 Base-Backbone interact. energy: -0.631 local terms energy: -169.974175 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -628.381918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.381918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.698030 (E_RNA) where: Base-Base interactions energy: -461.015 where: short stacking energy: -179.550 Base-Backbone interact. energy: -0.574 local terms energy: -167.108849 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -51.875 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -625.606606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.606606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.708327 (E_RNA) where: Base-Base interactions energy: -461.151 where: short stacking energy: -178.283 Base-Backbone interact. energy: -0.001 local terms energy: -164.556229 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -606.616537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.616537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.359405 (E_RNA) where: Base-Base interactions energy: -453.896 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.464 local terms energy: -152.999920 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -47.710 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -591.935887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.935887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.110500 (E_RNA) where: Base-Base interactions energy: -443.287 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.172 local terms energy: -148.854438 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -591.461941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.461941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867697 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.003 local terms energy: -158.309777 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.406 (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: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -581.066470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.066470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.291118 (E_RNA) where: Base-Base interactions energy: -433.522 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.253 local terms energy: -147.516503 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -48.631 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: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -589.054860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.054860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.268491 (E_RNA) where: Base-Base interactions energy: -437.471 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.211 local terms energy: -151.586308 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.697 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -570.117209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.587913 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.002 local terms energy: -144.785421 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -47.354 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -502.059211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.059211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.851893 (E_RNA) where: Base-Base interactions energy: -384.358 where: short stacking energy: -141.108 Base-Backbone interact. energy: 3.532 local terms energy: -122.025064 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -623.688238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.688238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.035688 (E_RNA) where: Base-Base interactions energy: -461.680 where: short stacking energy: -179.735 Base-Backbone interact. energy: -0.000 local terms energy: -162.384683 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -623.626903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.626903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.784780 (E_RNA) where: Base-Base interactions energy: -471.261 where: short stacking energy: -178.725 Base-Backbone interact. energy: -0.001 local terms energy: -152.523301 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.647 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -613.703466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.703466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.091447 (E_RNA) where: Base-Base interactions energy: -449.705 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.000 local terms energy: -164.386068 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -50.866 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: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -606.490124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.490124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.821641 (E_RNA) where: Base-Base interactions energy: -442.653 where: short stacking energy: -169.423 Base-Backbone interact. energy: 0.021 local terms energy: -165.013704 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -605.892996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.892996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.674829 (E_RNA) where: Base-Base interactions energy: -445.110 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.000 local terms energy: -161.858412 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -586.614387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.614387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.897695 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.249 local terms energy: -145.656234 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -593.354317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.354317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602138 (E_RNA) where: Base-Base interactions energy: -447.687 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.054 local terms energy: -145.861473 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -48.645 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: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -568.237398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.237398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.469919 (E_RNA) where: Base-Base interactions energy: -426.215 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.004 local terms energy: -143.251073 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -523.728533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.728533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.642701 (E_RNA) where: Base-Base interactions energy: -395.884 where: short stacking energy: -142.759 Base-Backbone interact. energy: 6.554 local terms energy: -135.312208 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -39.758 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -575.055192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.055192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.128861 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.001 local terms energy: -145.970297 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -49.800 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -636.512230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.512230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.670982 (E_RNA) where: Base-Base interactions energy: -468.311 where: short stacking energy: -181.923 Base-Backbone interact. energy: -0.289 local terms energy: -168.254660 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -621.995225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.995225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.061660 (E_RNA) where: Base-Base interactions energy: -454.984 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.002 local terms energy: -167.147400 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -614.120883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.120883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.280526 (E_RNA) where: Base-Base interactions energy: -455.167 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.241 local terms energy: -158.872530 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -613.424396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.424396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.607307 (E_RNA) where: Base-Base interactions energy: -449.748 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.000 local terms energy: -163.858628 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -599.179703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.179703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.230076 (E_RNA) where: Base-Base interactions energy: -450.272 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.001 local terms energy: -148.957184 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.997 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -583.623306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.623306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.914398 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.003 local terms energy: -152.197236 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -579.703470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.233821 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.041 local terms energy: -148.710847 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.177 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: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -574.930582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.930582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.362038 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.123 local terms energy: -146.588442 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -523.451904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.451904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.034423 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -145.504 Base-Backbone interact. energy: -0.035 local terms energy: -126.244967 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -37.356 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: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -558.335635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.335635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.034848 (E_RNA) where: Base-Base interactions energy: -413.475 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.285 local terms energy: -145.792816 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.699 (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: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -629.381456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.381456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.594577 (E_RNA) where: Base-Base interactions energy: -466.594 where: short stacking energy: -180.190 Base-Backbone interact. energy: -0.574 local terms energy: -162.642672 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -624.627869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.627869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.851483 (E_RNA) where: Base-Base interactions energy: -465.862 where: short stacking energy: -182.132 Base-Backbone interact. energy: -0.001 local terms energy: -158.988765 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -628.120894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.120894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.346082 (E_RNA) where: Base-Base interactions energy: -465.581 where: short stacking energy: -178.921 Base-Backbone interact. energy: -0.867 local terms energy: -161.963666 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -608.273844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.273844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.577160 (E_RNA) where: Base-Base interactions energy: -449.571 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.001 local terms energy: -159.005057 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -49.033 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: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -595.733120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.733120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.999011 (E_RNA) where: Base-Base interactions energy: -444.741 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.597 local terms energy: -150.683486 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -598.644405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.644405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.022563 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.002 local terms energy: -160.148492 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -598.667636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.667636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.786034 (E_RNA) where: Base-Base interactions energy: -447.978 where: short stacking energy: -173.728 Base-Backbone interact. energy: 0.969 local terms energy: -151.776618 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -50.590 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: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -586.754120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.754120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.928627 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.001 local terms energy: -154.908760 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -572.857908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305188 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.016 local terms energy: -148.486738 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -49.678 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: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -502.068321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.068321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.687352 (E_RNA) where: Base-Base interactions energy: -385.098 where: short stacking energy: -139.088 Base-Backbone interact. energy: 0.286 local terms energy: -119.874435 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -626.166052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.166052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.696071 (E_RNA) where: Base-Base interactions energy: -459.696 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.001 local terms energy: -167.142612 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -627.911974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.911974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.275006 (E_RNA) where: Base-Base interactions energy: -456.515 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.002 local terms energy: -172.601673 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.363 (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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -604.336393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.336393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.236553 (E_RNA) where: Base-Base interactions energy: -441.945 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.211 local terms energy: -163.080788 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -613.662111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.662111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.749963 (E_RNA) where: Base-Base interactions energy: -455.698 where: short stacking energy: -175.762 Base-Backbone interact. energy: 0.143 local terms energy: -158.195679 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.813 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: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -596.538093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.538093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625866 (E_RNA) where: Base-Base interactions energy: -451.925 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.104 local terms energy: -144.652599 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -595.799975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.799975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.913946 (E_RNA) where: Base-Base interactions energy: -445.548 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.001 local terms energy: -150.365164 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -51.007 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -581.772172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.772172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.209620 (E_RNA) where: Base-Base interactions energy: -443.206 where: short stacking energy: -170.204 Base-Backbone interact. energy: 1.287 local terms energy: -141.264780 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -580.785992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.785992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.093349 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.001 local terms energy: -154.130514 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -578.061784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.061784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.421758 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.046 local terms energy: -143.927458 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -499.201770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.201770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.062154 (E_RNA) where: Base-Base interactions energy: -366.594 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.174 local terms energy: -135.293834 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -636.154943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.154943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.320783 (E_RNA) where: Base-Base interactions energy: -457.556 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.000 local terms energy: -178.764129 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -53.332 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -618.516052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.516052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.863467 (E_RNA) where: Base-Base interactions energy: -454.259 where: short stacking energy: -175.541 Base-Backbone interact. energy: -0.005 local terms energy: -164.599098 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -619.769741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.769741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.509230 (E_RNA) where: Base-Base interactions energy: -454.249 where: short stacking energy: -175.617 Base-Backbone interact. energy: -0.001 local terms energy: -166.258714 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -611.319031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.319031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.599476 (E_RNA) where: Base-Base interactions energy: -453.241 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.001 local terms energy: -158.357470 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -607.146756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.146756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.390818 (E_RNA) where: Base-Base interactions energy: -448.264 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.002 local terms energy: -159.124702 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -49.668 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: 258 Temperature: 1.150000 Total energy: -595.636322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.607145 (E_RNA) where: Base-Base interactions energy: -444.644 where: short stacking energy: -173.294 Base-Backbone interact. energy: -0.001 local terms energy: -151.962602 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.552 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: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -579.695389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.695389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.700435 (E_RNA) where: Base-Base interactions energy: -435.686 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.643 local terms energy: -145.064992 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -580.451697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.451697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190944 (E_RNA) where: Base-Base interactions energy: -438.118 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.000 local terms energy: -143.412964 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -569.585424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.730623 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -160.998 Base-Backbone interact. energy: -1.052 local terms energy: -148.678206 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -47.155 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: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -508.057639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.057639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048792 (E_RNA) where: Base-Base interactions energy: -376.921 where: short stacking energy: -137.565 Base-Backbone interact. energy: 0.108 local terms energy: -132.236138 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -628.290071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.290071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.649407 (E_RNA) where: Base-Base interactions energy: -456.036 where: short stacking energy: -180.054 Base-Backbone interact. energy: -0.003 local terms energy: -172.610141 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -622.785993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.785993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.285306 (E_RNA) where: Base-Base interactions energy: -465.370 where: short stacking energy: -179.120 Base-Backbone interact. energy: -0.125 local terms energy: -158.821001 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -607.964378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.964378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.234797 (E_RNA) where: Base-Base interactions energy: -454.177 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.002 local terms energy: -154.056098 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -597.689762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.927853 (E_RNA) where: Base-Base interactions energy: -437.068 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.279 local terms energy: -160.580216 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -594.748537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.748537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.119835 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.002 local terms energy: -149.677736 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.303 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -579.559499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.559499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.772565 (E_RNA) where: Base-Base interactions energy: -441.220 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.002 local terms energy: -138.550613 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -48.815 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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -585.471239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.471239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.917467 (E_RNA) where: Base-Base interactions energy: -436.300 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.001 local terms energy: -149.615983 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -576.430753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.571840 (E_RNA) where: Base-Base interactions energy: -432.910 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.006 local terms energy: -143.656821 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -47.769 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: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -581.125551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.125551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734330 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.003 local terms energy: -157.711905 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -514.213372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.213372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.650406 (E_RNA) where: Base-Base interactions energy: -386.930 where: short stacking energy: -143.779 Base-Backbone interact. energy: -0.060 local terms energy: -127.660452 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -35.625 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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -621.544474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.544474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.989071 (E_RNA) where: Base-Base interactions energy: -464.860 where: short stacking energy: -178.940 Base-Backbone interact. energy: -0.001 local terms energy: -157.128428 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -618.182135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.182135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.752242 (E_RNA) where: Base-Base interactions energy: -451.305 where: short stacking energy: -176.171 Base-Backbone interact. energy: -0.361 local terms energy: -167.086219 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -51.781 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: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -615.400246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.400246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.765108 (E_RNA) where: Base-Base interactions energy: -455.033 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.165 local terms energy: -160.567080 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -613.444948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.444948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.575022 (E_RNA) where: Base-Base interactions energy: -454.141 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.166 local terms energy: -159.268527 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -47.383 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: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -599.753911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.753911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.887445 (E_RNA) where: Base-Base interactions energy: -456.400 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.003 local terms energy: -144.008763 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -586.376108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.376108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659143 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.008 local terms energy: -148.248705 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -45.705 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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -587.579663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.579663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096876 (E_RNA) where: Base-Base interactions energy: -422.977 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.009 local terms energy: -165.191543 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -570.494127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.494127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.115202 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.007 local terms energy: -141.528126 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -573.932428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.141719 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.001 local terms energy: -148.983026 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -48.250 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -507.388738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.388738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.182019 (E_RNA) where: Base-Base interactions energy: -376.751 where: short stacking energy: -137.230 Base-Backbone interact. energy: 2.060 local terms energy: -133.491062 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -621.004295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.004295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.168758 (E_RNA) where: Base-Base interactions energy: -460.353 where: short stacking energy: -176.064 Base-Backbone interact. energy: -0.336 local terms energy: -160.479429 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.078 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -622.251236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.251236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.499300 (E_RNA) where: Base-Base interactions energy: -452.186 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.239 local terms energy: -170.074235 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -611.286402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.286402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.542708 (E_RNA) where: Base-Base interactions energy: -451.958 where: short stacking energy: -176.372 Base-Backbone interact. energy: -0.043 local terms energy: -159.541998 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -609.179401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.179401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.770238 (E_RNA) where: Base-Base interactions energy: -454.139 where: short stacking energy: -175.475 Base-Backbone interact. energy: -0.589 local terms energy: -155.343815 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -608.509964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.509964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.829559 (E_RNA) where: Base-Base interactions energy: -446.894 where: short stacking energy: -177.298 Base-Backbone interact. energy: -0.000 local terms energy: -161.935092 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -603.351914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.351914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.192516 (E_RNA) where: Base-Base interactions energy: -447.115 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.003 local terms energy: -157.074581 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -580.654827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.654827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.080695 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.577 local terms energy: -150.695053 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -589.989051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.663164 (E_RNA) where: Base-Base interactions energy: -439.421 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.004 local terms energy: -152.625801 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -558.801015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.801015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.141125 (E_RNA) where: Base-Base interactions energy: -417.545 where: short stacking energy: -156.724 Base-Backbone interact. energy: 0.312 local terms energy: -142.593392 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -515.762448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.762448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.425210 (E_RNA) where: Base-Base interactions energy: -400.687 where: short stacking energy: -144.726 Base-Backbone interact. energy: 0.843 local terms energy: -116.581193 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -37.203 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: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -626.440348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.440348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.654279 (E_RNA) where: Base-Base interactions energy: -460.529 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.000 local terms energy: -166.124759 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.726 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: 262 Temperature: 0.950000 Total energy: -613.894645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.894645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.040195 (E_RNA) where: Base-Base interactions energy: -453.559 where: short stacking energy: -173.537 Base-Backbone interact. energy: -0.288 local terms energy: -164.043060 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -611.864209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.864209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.169217 (E_RNA) where: Base-Base interactions energy: -456.906 where: short stacking energy: -174.129 Base-Backbone interact. energy: -0.001 local terms energy: -155.788872 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -607.133269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.133269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.351836 (E_RNA) where: Base-Base interactions energy: -453.047 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.084 local terms energy: -154.220444 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -597.687180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.687180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255768 (E_RNA) where: Base-Base interactions energy: -448.402 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.172 local terms energy: -150.539439 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -596.432828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.432828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.776698 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.000 local terms energy: -157.480197 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -49.143 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: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -583.431005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.431005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.868684 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.309 local terms energy: -155.274162 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.623 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: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -591.153934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.153934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.130197 (E_RNA) where: Base-Base interactions energy: -445.559 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.005 local terms energy: -146.646687 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -560.787711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.787711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.018897 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.050 local terms energy: -131.701427 where: bonds (distance) C4'-P energy: -8.996 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -44.963 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: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -523.050992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.050992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.987914 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -150.507 Base-Backbone interact. energy: 3.178 local terms energy: -124.695267 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -37.588 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: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -625.221474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.221474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.679817 (E_RNA) where: Base-Base interactions energy: -463.383 where: short stacking energy: -175.439 Base-Backbone interact. energy: -0.006 local terms energy: -162.290327 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.484 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: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -615.265046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.265046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.364995 (E_RNA) where: Base-Base interactions energy: -454.286 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.243 local terms energy: -160.971144 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -612.419309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.419309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.626796 (E_RNA) where: Base-Base interactions energy: -446.619 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.005 local terms energy: -166.003203 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.033 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -606.330374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.330374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.798459 (E_RNA) where: Base-Base interactions energy: -454.396 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.291 local terms energy: -152.112027 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -598.157632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.157632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.569796 (E_RNA) where: Base-Base interactions energy: -445.660 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.123 local terms energy: -152.787093 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -49.405 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: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -590.824583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.824583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.018713 (E_RNA) where: Base-Base interactions energy: -445.406 where: short stacking energy: -171.085 Base-Backbone interact. energy: -0.002 local terms energy: -145.610567 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -46.202 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -589.150540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.150540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616287 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.001 local terms energy: -158.299239 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.428 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: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -562.799000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.799000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.975952 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -161.836 Base-Backbone interact. energy: 0.729 local terms energy: -139.990646 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -48.120 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -574.562279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.562279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.944686 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.072 local terms energy: -138.458783 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -46.258 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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -516.048858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.048858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.807798 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -144.206 Base-Backbone interact. energy: 7.386 local terms energy: -121.494419 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -631.077246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.077246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.344315 (E_RNA) where: Base-Base interactions energy: -461.587 where: short stacking energy: -178.972 Base-Backbone interact. energy: -0.002 local terms energy: -169.755586 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.993 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -626.877587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.877587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.054870 (E_RNA) where: Base-Base interactions energy: -460.741 where: short stacking energy: -178.746 Base-Backbone interact. energy: -0.124 local terms energy: -166.293726 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -613.997225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.997225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.164553 (E_RNA) where: Base-Base interactions energy: -451.137 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.078 local terms energy: -162.948858 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -50.595 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -595.948522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.948522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.506390 (E_RNA) where: Base-Base interactions energy: -443.954 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.290 local terms energy: -152.508203 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.558 (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: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -596.234915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.234915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.420827 (E_RNA) where: Base-Base interactions energy: -440.157 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.002 local terms energy: -156.261409 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -595.795130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.292649 (E_RNA) where: Base-Base interactions energy: -450.974 where: short stacking energy: -176.111 Base-Backbone interact. energy: -0.160 local terms energy: -145.806383 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -589.013475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.485390 (E_RNA) where: Base-Base interactions energy: -438.941 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.005 local terms energy: -150.539818 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.383 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: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -565.417987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.417987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.724973 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -158.869 Base-Backbone interact. energy: 0.658 local terms energy: -147.307050 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -48.894 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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -573.166805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.289588 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.866 local terms energy: -148.913395 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -49.140 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -507.794617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.794617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.828878 (E_RNA) where: Base-Base interactions energy: -394.093 where: short stacking energy: -144.299 Base-Backbone interact. energy: 1.439 local terms energy: -119.174188 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -629.461326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.461326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.854897 (E_RNA) where: Base-Base interactions energy: -470.880 where: short stacking energy: -182.187 Base-Backbone interact. energy: -0.001 local terms energy: -158.974124 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.933 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -607.342264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.342264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.693742 (E_RNA) where: Base-Base interactions energy: -446.292 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.279 local terms energy: -161.787776 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -609.363658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.363658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.838499 (E_RNA) where: Base-Base interactions energy: -457.279 where: short stacking energy: -178.318 Base-Backbone interact. energy: -0.004 local terms energy: -152.554788 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -591.118394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.685604 (E_RNA) where: Base-Base interactions energy: -444.648 where: short stacking energy: -174.968 Base-Backbone interact. energy: -0.001 local terms energy: -147.036660 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -47.842 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: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -591.758818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.758818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.329543 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.338 local terms energy: -147.290827 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -603.156238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.156238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.382928 (E_RNA) where: Base-Base interactions energy: -443.242 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.599 local terms energy: -159.542112 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -51.137 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: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -574.541623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.541623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.791192 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.535 local terms energy: -135.700169 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -49.457 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -577.808351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.808351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.036042 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.042 local terms energy: -149.115364 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -47.817 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -538.862161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.862161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.504104 (E_RNA) where: Base-Base interactions energy: -408.605 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.034 local terms energy: -130.865171 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -40.893 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -516.020927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.020927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.302145 (E_RNA) where: Base-Base interactions energy: -386.853 where: short stacking energy: -145.128 Base-Backbone interact. energy: 2.813 local terms energy: -133.262011 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -622.415232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.415232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.816426 (E_RNA) where: Base-Base interactions energy: -459.934 where: short stacking energy: -176.100 Base-Backbone interact. energy: 0.749 local terms energy: -163.631256 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -618.550006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.550006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.751814 (E_RNA) where: Base-Base interactions energy: -461.921 where: short stacking energy: -177.723 Base-Backbone interact. energy: -0.002 local terms energy: -156.828191 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -49.738 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -606.448097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.448097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970709 (E_RNA) where: Base-Base interactions energy: -449.105 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.242 local terms energy: -158.724907 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -611.453773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.453773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.719518 (E_RNA) where: Base-Base interactions energy: -451.902 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.001 local terms energy: -159.816355 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -603.393882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.393882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568275 (E_RNA) where: Base-Base interactions energy: -454.568 where: short stacking energy: -173.952 Base-Backbone interact. energy: -0.043 local terms energy: -148.957600 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.944 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: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -581.351828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.351828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.647013 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.000 local terms energy: -142.661925 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -47.476 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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -581.596686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.596686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.088968 (E_RNA) where: Base-Base interactions energy: -432.333 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.887 local terms energy: -148.869208 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -586.115949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.115949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.295156 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.001 local terms energy: -142.037780 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -46.836 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: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -541.371948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.371948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.642948 (E_RNA) where: Base-Base interactions energy: -419.507 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.157 local terms energy: -121.979400 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -41.454 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: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -490.735351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.735351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.463285 (E_RNA) where: Base-Base interactions energy: -376.695 where: short stacking energy: -139.335 Base-Backbone interact. energy: 2.529 local terms energy: -122.297262 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -626.867962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.867962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.269663 (E_RNA) where: Base-Base interactions energy: -457.523 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.001 local terms energy: -170.415125 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -618.162096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.162096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.374363 (E_RNA) where: Base-Base interactions energy: -464.131 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.152 local terms energy: -154.369875 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -611.077130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.077130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.195019 (E_RNA) where: Base-Base interactions energy: -454.886 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.239 local terms energy: -156.070023 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.444 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: 267 Temperature: 1.050000 Total energy: -602.322559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.322559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.664545 (E_RNA) where: Base-Base interactions energy: -446.325 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.000 local terms energy: -156.339397 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -597.457274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.457274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.841472 (E_RNA) where: Base-Base interactions energy: -438.802 where: short stacking energy: -173.493 Base-Backbone interact. energy: -0.247 local terms energy: -158.792088 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -575.861157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.861157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.044793 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.239 local terms energy: -139.582793 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -45.010 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: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -573.912726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.912726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.307846 (E_RNA) where: Base-Base interactions energy: -446.959 where: short stacking energy: -170.453 Base-Backbone interact. energy: 0.441 local terms energy: -127.790261 where: bonds (distance) C4'-P energy: -8.959 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -523.754260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.754260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.740050 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -143.473 Base-Backbone interact. energy: -0.064 local terms energy: -123.884545 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -561.311639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.311639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.496144 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.001 local terms energy: -131.824469 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -506.177903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.177903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.128500 (E_RNA) where: Base-Base interactions energy: -390.632 where: short stacking energy: -143.838 Base-Backbone interact. energy: 2.149 local terms energy: -118.645487 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -627.157659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.157659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.280033 (E_RNA) where: Base-Base interactions energy: -458.582 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.001 local terms energy: -168.972228 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.122 (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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -606.063073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.063073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.473160 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.005 local terms energy: -159.219480 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -610.552171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.552171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.589377 (E_RNA) where: Base-Base interactions energy: -454.912 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.000 local terms energy: -155.677273 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -48.953 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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -611.500206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.500206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.950969 (E_RNA) where: Base-Base interactions energy: -454.901 where: short stacking energy: -179.759 Base-Backbone interact. energy: -0.000 local terms energy: -157.050015 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -610.488637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.488637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.074800 (E_RNA) where: Base-Base interactions energy: -444.732 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.246 local terms energy: -166.096514 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.336 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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -577.852346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.852346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.212536 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.339 local terms energy: -144.885965 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -47.248 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: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -574.545971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888513 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.001 local terms energy: -140.510362 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -543.222189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.222189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.201843 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -149.670 Base-Backbone interact. energy: -0.173 local terms energy: -133.207125 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -506.750884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.750884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.982755 (E_RNA) where: Base-Base interactions energy: -386.262 where: short stacking energy: -148.195 Base-Backbone interact. energy: 0.657 local terms energy: -123.377522 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -561.493845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.493845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.658531 (E_RNA) where: Base-Base interactions energy: -434.940 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.004 local terms energy: -127.209466 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -626.799116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.799116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.003846 (E_RNA) where: Base-Base interactions energy: -468.417 where: short stacking energy: -176.987 Base-Backbone interact. energy: -0.000 local terms energy: -158.880580 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -622.663458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.663458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.918718 (E_RNA) where: Base-Base interactions energy: -462.093 where: short stacking energy: -179.194 Base-Backbone interact. energy: -0.003 local terms energy: -160.823091 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.954 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: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -604.246914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.654026 (E_RNA) where: Base-Base interactions energy: -445.801 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.015 local terms energy: -158.838457 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -600.238587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.238587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.581340 (E_RNA) where: Base-Base interactions energy: -446.208 where: short stacking energy: -164.842 Base-Backbone interact. energy: 1.470 local terms energy: -155.843543 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -610.031803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.031803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.298351 (E_RNA) where: Base-Base interactions energy: -444.692 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.129 local terms energy: -165.477132 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -585.311231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.311231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730579 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.043 local terms energy: -155.979367 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -45.751 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: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -559.171513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.171513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.591102 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.002 local terms energy: -131.469348 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -47.381 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: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -551.317377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.317377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151567 (E_RNA) where: Base-Base interactions energy: -425.502 where: short stacking energy: -159.073 Base-Backbone interact. energy: 0.974 local terms energy: -127.623486 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -42.751 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: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -519.593263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.593263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.366767 (E_RNA) where: Base-Base interactions energy: -392.141 where: short stacking energy: -139.746 Base-Backbone interact. energy: 0.148 local terms energy: -128.374416 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -557.475550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.475550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.620150 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.002 local terms energy: -122.446242 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -46.766 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: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -623.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.462065 (E_RNA) where: Base-Base interactions energy: -453.704 where: short stacking energy: -172.278 Base-Backbone interact. energy: -0.005 local terms energy: -169.753109 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -48.780 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: 270 Temperature: 0.950000 Total energy: -625.163122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.163122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.660207 (E_RNA) where: Base-Base interactions energy: -471.045 where: short stacking energy: -183.321 Base-Backbone interact. energy: -0.291 local terms energy: -154.323561 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -621.885824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.885824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.951942 (E_RNA) where: Base-Base interactions energy: -462.561 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.125 local terms energy: -159.266513 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -601.692873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.249682 (E_RNA) where: Base-Base interactions energy: -447.386 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.245 local terms energy: -154.618777 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -48.754 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: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -609.442895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.442895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.094554 (E_RNA) where: Base-Base interactions energy: -444.682 where: short stacking energy: -173.254 Base-Backbone interact. energy: -0.041 local terms energy: -165.371924 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -586.936610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.936610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.044806 (E_RNA) where: Base-Base interactions energy: -445.039 where: short stacking energy: -168.594 Base-Backbone interact. energy: 1.420 local terms energy: -143.425361 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -47.829 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: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -566.744131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056120 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.006 local terms energy: -130.725197 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -551.365903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.365903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.979996 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.059 local terms energy: -136.178634 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -560.053493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.053493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.734822 (E_RNA) where: Base-Base interactions energy: -426.070 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.043 local terms energy: -134.954458 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -524.091785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.091785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.469616 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.299 local terms energy: -127.837080 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -626.276569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.276569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.558110 (E_RNA) where: Base-Base interactions energy: -454.421 where: short stacking energy: -176.796 Base-Backbone interact. energy: -0.002 local terms energy: -172.134266 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -625.478852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.478852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.598378 (E_RNA) where: Base-Base interactions energy: -458.539 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.280 local terms energy: -166.779040 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -611.981520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.981520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.244013 (E_RNA) where: Base-Base interactions energy: -448.306 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.156 local terms energy: -163.781373 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -608.735509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.735509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.200437 (E_RNA) where: Base-Base interactions energy: -443.875 where: short stacking energy: -173.799 Base-Backbone interact. energy: -0.157 local terms energy: -165.168848 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -51.650 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: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -592.925128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.925128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081810 (E_RNA) where: Base-Base interactions energy: -446.604 where: short stacking energy: -167.309 Base-Backbone interact. energy: 0.196 local terms energy: -146.674358 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -590.319115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.319115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.512204 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.001 local terms energy: -145.259732 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -583.528129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.528129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948073 (E_RNA) where: Base-Base interactions energy: -442.899 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.007 local terms energy: -141.042455 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -46.186 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -578.618624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.927846 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -168.106 Base-Backbone interact. energy: -1.216 local terms energy: -142.304384 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -539.368263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.368263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.521747 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -148.418 Base-Backbone interact. energy: -0.184 local terms energy: -131.411905 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -516.202802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.202802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.145785 (E_RNA) where: Base-Base interactions energy: -401.411 where: short stacking energy: -148.761 Base-Backbone interact. energy: 6.443 local terms energy: -122.178296 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -38.383 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: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -626.760101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.760101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.056258 (E_RNA) where: Base-Base interactions energy: -457.020 where: short stacking energy: -177.257 Base-Backbone interact. energy: -0.002 local terms energy: -170.033588 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -51.397 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: 272 Temperature: 0.950000 Total energy: -618.787953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.787953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.949850 (E_RNA) where: Base-Base interactions energy: -468.047 where: short stacking energy: -178.042 Base-Backbone interact. energy: -0.005 local terms energy: -150.897561 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -616.828079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.828079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.318000 (E_RNA) where: Base-Base interactions energy: -457.066 where: short stacking energy: -177.934 Base-Backbone interact. energy: -0.004 local terms energy: -160.247322 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.502 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: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -603.246794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.246794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.755517 (E_RNA) where: Base-Base interactions energy: -443.686 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.001 local terms energy: -160.068780 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -590.466071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.466071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.656832 (E_RNA) where: Base-Base interactions energy: -441.092 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.618 local terms energy: -148.946058 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.410 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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -588.698192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.698192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.838787 (E_RNA) where: Base-Base interactions energy: -445.649 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.003 local terms energy: -143.187233 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.042 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -575.517791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.517791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420873 (E_RNA) where: Base-Base interactions energy: -432.078 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.046 local terms energy: -144.741062 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -577.538689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.538689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.420931 (E_RNA) where: Base-Base interactions energy: -441.421 where: short stacking energy: -175.901 Base-Backbone interact. energy: -0.025 local terms energy: -136.974860 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -499.835236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.835236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.692160 (E_RNA) where: Base-Base interactions energy: -389.475 where: short stacking energy: -141.417 Base-Backbone interact. energy: 1.602 local terms energy: -112.819513 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -525.541660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.541660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.279235 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.184 local terms energy: -121.287868 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -40.094 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: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -626.768457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.768457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.805212 (E_RNA) where: Base-Base interactions energy: -460.122 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.005 local terms energy: -166.677909 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -626.706241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.706241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.322072 (E_RNA) where: Base-Base interactions energy: -459.864 where: short stacking energy: -177.212 Base-Backbone interact. energy: -0.041 local terms energy: -167.416759 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -49.390 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: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -599.665796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.665796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.844165 (E_RNA) where: Base-Base interactions energy: -445.641 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.002 local terms energy: -154.201109 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.345 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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -610.361281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.361281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.659629 (E_RNA) where: Base-Base interactions energy: -449.225 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.280 local terms energy: -161.154486 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -583.312753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.312753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676004 (E_RNA) where: Base-Base interactions energy: -443.988 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.001 local terms energy: -139.686812 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -46.820 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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -588.977865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.977865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509523 (E_RNA) where: Base-Base interactions energy: -439.992 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.174 local terms energy: -149.343672 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -47.975 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -572.706791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.706791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.918372 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.303 local terms energy: -144.792875 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -574.975206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.892039 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.908 local terms energy: -143.057349 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -505.604704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.604704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562270 (E_RNA) where: Base-Base interactions energy: -379.145 where: short stacking energy: -142.537 Base-Backbone interact. energy: 1.278 local terms energy: -128.695018 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -37.079 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: 273 Temperature: 1.350000 Total energy: -506.701122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.701122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.163739 (E_RNA) where: Base-Base interactions energy: -374.138 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.229 local terms energy: -134.796590 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -627.090801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.090801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.341327 (E_RNA) where: Base-Base interactions energy: -466.137 where: short stacking energy: -178.907 Base-Backbone interact. energy: -0.122 local terms energy: -161.082326 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.397 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -619.126163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.126163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.319923 (E_RNA) where: Base-Base interactions energy: -450.136 where: short stacking energy: -175.786 Base-Backbone interact. energy: -0.000 local terms energy: -169.183872 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -610.900994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.900994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.988906 (E_RNA) where: Base-Base interactions energy: -457.446 where: short stacking energy: -177.626 Base-Backbone interact. energy: -0.015 local terms energy: -153.528113 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -604.928760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.928760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.166998 (E_RNA) where: Base-Base interactions energy: -447.799 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.132 local terms energy: -157.235672 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -593.221192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.221192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.575145 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.020 local terms energy: -152.226990 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.949 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -588.950271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.950271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412670 (E_RNA) where: Base-Base interactions energy: -443.334 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.001 local terms energy: -146.077675 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -580.572183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434716 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.239 local terms energy: -151.856221 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -571.898855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.898855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.384392 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.003 local terms energy: -143.175091 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -48.080 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: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -521.356234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.356234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.975415 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.076 local terms energy: -128.998855 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -34.968 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: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -519.785704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.785704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.186606 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -146.518 Base-Backbone interact. energy: 0.367 local terms energy: -132.341892 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -620.181451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.181451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.231979 (E_RNA) where: Base-Base interactions energy: -458.997 where: short stacking energy: -178.691 Base-Backbone interact. energy: -0.122 local terms energy: -161.113464 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.582 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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -614.815110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.815110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.047107 (E_RNA) where: Base-Base interactions energy: -458.921 where: short stacking energy: -178.017 Base-Backbone interact. energy: -0.025 local terms energy: -156.100269 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -616.188397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.188397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.241625 (E_RNA) where: Base-Base interactions energy: -454.478 where: short stacking energy: -176.973 Base-Backbone interact. energy: -0.001 local terms energy: -161.762421 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -602.096579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.096579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274012 (E_RNA) where: Base-Base interactions energy: -445.968 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.240 local terms energy: -156.065603 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -21.695 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: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -594.650636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.650636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.086286 (E_RNA) where: Base-Base interactions energy: -445.197 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.302 local terms energy: -149.587068 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -593.472941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.472941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.020552 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.100 local terms energy: -151.545472 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.720 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: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -575.228668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.228668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.663085 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.019 local terms energy: -151.251886 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -562.203947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.203947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.965515 (E_RNA) where: Base-Base interactions energy: -426.342 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.769 local terms energy: -137.551598 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -526.121367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.121367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.816080 (E_RNA) where: Base-Base interactions energy: -401.789 where: short stacking energy: -147.049 Base-Backbone interact. energy: -0.070 local terms energy: -124.957274 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -36.762 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: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -519.934688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.934688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.456454 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -143.859 Base-Backbone interact. energy: 1.238 local terms energy: -126.387164 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 2.522 (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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -626.406811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.406811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.552311 (E_RNA) where: Base-Base interactions energy: -460.714 where: short stacking energy: -178.189 Base-Backbone interact. energy: -0.043 local terms energy: -165.794794 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -620.158800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.158800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.230563 (E_RNA) where: Base-Base interactions energy: -455.890 where: short stacking energy: -175.648 Base-Backbone interact. energy: -0.042 local terms energy: -164.298211 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -612.244530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.244530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.399247 (E_RNA) where: Base-Base interactions energy: -450.708 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.048 local terms energy: -161.836620 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -604.201813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.543845 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.004 local terms energy: -162.609911 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -589.460632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.460632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.624155 (E_RNA) where: Base-Base interactions energy: -449.941 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.007 local terms energy: -139.703220 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -588.837014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.837014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.460573 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.006 local terms energy: -150.756763 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -568.986008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.986008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273642 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.006 local terms energy: -137.090373 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -47.134 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: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -578.466713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.466713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597752 (E_RNA) where: Base-Base interactions energy: -427.491 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.124 local terms energy: -150.982780 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -508.083986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.083986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.749304 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -133.802 Base-Backbone interact. energy: -0.017 local terms energy: -125.682741 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -501.777711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.777711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.894211 (E_RNA) where: Base-Base interactions energy: -379.768 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.267 local terms energy: -122.858996 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -624.048167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.048167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.210343 (E_RNA) where: Base-Base interactions energy: -462.850 where: short stacking energy: -177.280 Base-Backbone interact. energy: -0.042 local terms energy: -161.318373 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -616.726439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.726439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.908126 (E_RNA) where: Base-Base interactions energy: -458.875 where: short stacking energy: -175.306 Base-Backbone interact. energy: -0.170 local terms energy: -159.568053 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -617.834095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.834095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.874192 (E_RNA) where: Base-Base interactions energy: -453.862 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.001 local terms energy: -164.011025 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -610.202403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.202403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.332196 (E_RNA) where: Base-Base interactions energy: -455.404 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.001 local terms energy: -154.927006 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -50.766 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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -605.657630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.657630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.987298 (E_RNA) where: Base-Base interactions energy: -448.833 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.164 local terms energy: -156.990024 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -47.804 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: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -601.333560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.333560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.563798 (E_RNA) where: Base-Base interactions energy: -450.780 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.164 local terms energy: -150.620131 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -570.345381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.345381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.713127 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.304 local terms energy: -134.090940 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -572.684562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.112864 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.001 local terms energy: -150.782115 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -512.356500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.356500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.866136 (E_RNA) where: Base-Base interactions energy: -387.095 where: short stacking energy: -141.971 Base-Backbone interact. energy: 1.028 local terms energy: -129.798996 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 3.510 (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: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -508.041809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.041809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.061335 (E_RNA) where: Base-Base interactions energy: -396.670 where: short stacking energy: -152.874 Base-Backbone interact. energy: 1.698 local terms energy: -114.089266 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.409 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: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -621.419501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.419501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.789888 (E_RNA) where: Base-Base interactions energy: -459.178 where: short stacking energy: -176.076 Base-Backbone interact. energy: -0.022 local terms energy: -162.590068 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -613.860548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.860548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.242840 (E_RNA) where: Base-Base interactions energy: -448.105 where: short stacking energy: -173.120 Base-Backbone interact. energy: -0.174 local terms energy: -165.964416 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -49.120 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -612.400665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.400665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.471837 (E_RNA) where: Base-Base interactions energy: -457.019 where: short stacking energy: -176.108 Base-Backbone interact. energy: -0.002 local terms energy: -155.450889 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -52.324 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: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -613.695887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.695887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.260180 (E_RNA) where: Base-Base interactions energy: -463.610 where: short stacking energy: -175.045 Base-Backbone interact. energy: -0.003 local terms energy: -150.648064 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -596.505634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.505634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.639933 (E_RNA) where: Base-Base interactions energy: -447.751 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.244 local terms energy: -148.645201 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -46.585 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: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -591.199484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.199484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.451366 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.000 local terms energy: -154.640473 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -48.175 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: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -583.092605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.092605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463350 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.185 local terms energy: -146.710383 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.735 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: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -570.252566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.905069 (E_RNA) where: Base-Base interactions energy: -433.878 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.001 local terms energy: -137.175035 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -519.793868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.793868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.494639 (E_RNA) where: Base-Base interactions energy: -392.970 where: short stacking energy: -139.486 Base-Backbone interact. energy: 3.019 local terms energy: -134.821421 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -532.176901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.176901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.368867 (E_RNA) where: Base-Base interactions energy: -405.575 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.048 local terms energy: -127.745936 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -624.984307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.984307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.445969 (E_RNA) where: Base-Base interactions energy: -457.015 where: short stacking energy: -177.872 Base-Backbone interact. energy: -0.022 local terms energy: -168.409136 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -614.150590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.150590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.322051 (E_RNA) where: Base-Base interactions energy: -461.352 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.007 local terms energy: -152.962118 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -46.966 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: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -605.855733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.855733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.014417 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.279 local terms energy: -167.072299 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.411 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: 279 Temperature: 1.050000 Total energy: -613.612377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.612377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.030226 (E_RNA) where: Base-Base interactions energy: -459.020 where: short stacking energy: -176.406 Base-Backbone interact. energy: -0.001 local terms energy: -155.009486 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -596.465976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.465976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.062746 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.244 local terms energy: -164.499913 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -48.234 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -602.009663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.009663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063223 (E_RNA) where: Base-Base interactions energy: -450.795 where: short stacking energy: -175.368 Base-Backbone interact. energy: -0.165 local terms energy: -151.103011 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.582 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: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -584.127549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.127549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.403937 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.282 local terms energy: -154.790526 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.529 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: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -527.117982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.117982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.064892 (E_RNA) where: Base-Base interactions energy: -396.340 where: short stacking energy: -144.482 Base-Backbone interact. energy: -0.067 local terms energy: -136.823936 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -562.074853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.074853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.524255 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.003 local terms energy: -131.224996 where: bonds (distance) C4'-P energy: -9.683 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -524.894334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.894334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.471819 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -146.933 Base-Backbone interact. energy: 1.548 local terms energy: -136.512475 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -628.435565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.435565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.706954 (E_RNA) where: Base-Base interactions energy: -460.369 where: short stacking energy: -180.117 Base-Backbone interact. energy: -0.001 local terms energy: -168.337257 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -622.308676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.308676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.398492 (E_RNA) where: Base-Base interactions energy: -460.324 where: short stacking energy: -176.006 Base-Backbone interact. energy: -0.296 local terms energy: -161.778341 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -617.403661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.403661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.849992 (E_RNA) where: Base-Base interactions energy: -461.428 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.000 local terms energy: -156.421074 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -599.324189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.324189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.386658 (E_RNA) where: Base-Base interactions energy: -451.630 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.010 local terms energy: -147.746778 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -604.922591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.922591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.006994 (E_RNA) where: Base-Base interactions energy: -452.659 where: short stacking energy: -178.692 Base-Backbone interact. energy: -0.002 local terms energy: -153.133826 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -588.969261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231020 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.217 local terms energy: -149.124748 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -48.721 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: 280 Temperature: 1.200000 Total energy: -588.659814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.518381 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.160 local terms energy: -151.548521 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -52.402 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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -531.490510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.490510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.891859 (E_RNA) where: Base-Base interactions energy: -402.190 where: short stacking energy: -146.809 Base-Backbone interact. energy: 0.240 local terms energy: -132.236085 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -555.528596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.528596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.022297 (E_RNA) where: Base-Base interactions energy: -415.571 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.001 local terms energy: -141.385320 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.494 (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: 280 Temperature: 1.350000 Total energy: -520.983732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.983732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.061295 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -148.050 Base-Backbone interact. energy: 2.760 local terms energy: -126.653113 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -622.377271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.377271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.529027 (E_RNA) where: Base-Base interactions energy: -461.778 where: short stacking energy: -176.608 Base-Backbone interact. energy: -0.280 local terms energy: -160.470931 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -619.666534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.666534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.742983 (E_RNA) where: Base-Base interactions energy: -458.170 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.001 local terms energy: -161.572540 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -611.837585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.837585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.398858 (E_RNA) where: Base-Base interactions energy: -452.332 where: short stacking energy: -172.522 Base-Backbone interact. energy: -0.197 local terms energy: -159.869698 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -603.660095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.660095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902677 (E_RNA) where: Base-Base interactions energy: -456.012 where: short stacking energy: -178.346 Base-Backbone interact. energy: -0.249 local terms energy: -149.337217 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -598.953319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.953319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.373863 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.000 local terms energy: -152.447887 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -584.092887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.092887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.561310 (E_RNA) where: Base-Base interactions energy: -443.551 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.000 local terms energy: -141.009618 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -588.782371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.782371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.099888 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.156 local terms energy: -154.268558 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -48.740 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: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -568.412068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.412068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.635281 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.004 local terms energy: -137.923308 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -45.706 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -514.203936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.203936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.421925 (E_RNA) where: Base-Base interactions energy: -394.391 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.432 local terms energy: -125.104428 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -506.043988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.043988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.064582 (E_RNA) where: Base-Base interactions energy: -384.570 where: short stacking energy: -146.344 Base-Backbone interact. energy: 2.351 local terms energy: -124.846222 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -39.500 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: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -622.144659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.144659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.160879 (E_RNA) where: Base-Base interactions energy: -456.149 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.003 local terms energy: -166.710952 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -609.194125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.194125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.333710 (E_RNA) where: Base-Base interactions energy: -449.540 where: short stacking energy: -175.761 Base-Backbone interact. energy: -0.827 local terms energy: -158.966241 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -604.748022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.748022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.850827 (E_RNA) where: Base-Base interactions energy: -448.132 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.001 local terms energy: -157.465111 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -607.957950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.957950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.507297 (E_RNA) where: Base-Base interactions energy: -454.625 where: short stacking energy: -177.725 Base-Backbone interact. energy: -0.041 local terms energy: -153.840623 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.892 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: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -601.701073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.520603 (E_RNA) where: Base-Base interactions energy: -452.977 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.002 local terms energy: -149.542162 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -594.711416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.711416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.837393 (E_RNA) where: Base-Base interactions energy: -447.893 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.126 local terms energy: -146.818376 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.797 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: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -584.845837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.975201 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.086 local terms energy: -146.420624 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -583.457781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.457781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.525143 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.149 local terms energy: -149.189655 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -533.182883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.182883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.143579 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -151.942 Base-Backbone interact. energy: 0.785 local terms energy: -121.950319 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -484.714706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.714706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.248179 (E_RNA) where: Base-Base interactions energy: -368.678 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.681 local terms energy: -121.956622 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -618.087731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.087731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.253494 (E_RNA) where: Base-Base interactions energy: -461.067 where: short stacking energy: -179.189 Base-Backbone interact. energy: -0.011 local terms energy: -157.175030 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -605.635363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.635363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.760188 (E_RNA) where: Base-Base interactions energy: -453.223 where: short stacking energy: -168.408 Base-Backbone interact. energy: 0.716 local terms energy: -153.252787 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -608.752297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.752297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.841356 (E_RNA) where: Base-Base interactions energy: -444.817 where: short stacking energy: -167.519 Base-Backbone interact. energy: 0.936 local terms energy: -165.818552 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -594.661889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.661889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.825602 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.002 local terms energy: -156.928576 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.426 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: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -607.903446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.903446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.139969 (E_RNA) where: Base-Base interactions energy: -449.723 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.003 local terms energy: -158.414463 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -595.802880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.802880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.405426 (E_RNA) where: Base-Base interactions energy: -442.536 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.001 local terms energy: -153.868661 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -49.988 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -595.351725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.351725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.587450 (E_RNA) where: Base-Base interactions energy: -441.605 where: short stacking energy: -167.359 Base-Backbone interact. energy: 0.303 local terms energy: -154.285453 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -48.018 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: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -573.419165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.419165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.706563 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.003 local terms energy: -146.650587 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -511.936003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.936003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.642046 (E_RNA) where: Base-Base interactions energy: -389.633 where: short stacking energy: -139.737 Base-Backbone interact. energy: -0.050 local terms energy: -122.958607 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -494.610693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.610693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.009421 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -141.407 Base-Backbone interact. energy: -0.565 local terms energy: -117.656954 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -621.087152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.087152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.255452 (E_RNA) where: Base-Base interactions energy: -460.117 where: short stacking energy: -177.559 Base-Backbone interact. energy: -0.306 local terms energy: -161.101652 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -612.996516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.996516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.449072 (E_RNA) where: Base-Base interactions energy: -447.466 where: short stacking energy: -173.692 Base-Backbone interact. energy: -0.123 local terms energy: -165.860046 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -616.325348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.325348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.971609 (E_RNA) where: Base-Base interactions energy: -453.115 where: short stacking energy: -178.939 Base-Backbone interact. energy: -0.001 local terms energy: -164.897112 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -598.509476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.509476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.905148 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.008 local terms energy: -158.651325 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -596.568162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.568162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.062507 (E_RNA) where: Base-Base interactions energy: -449.813 where: short stacking energy: -174.779 Base-Backbone interact. energy: -0.001 local terms energy: -147.408531 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -595.414869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.414869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.924633 (E_RNA) where: Base-Base interactions energy: -440.975 where: short stacking energy: -172.559 Base-Backbone interact. energy: -0.004 local terms energy: -155.268062 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -587.314493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935714 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.002 local terms energy: -148.094271 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -587.375834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.375834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.662132 (E_RNA) where: Base-Base interactions energy: -437.359 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.577 local terms energy: -149.726369 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -50.388 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: 284 Temperature: 1.300000 Total energy: -505.887122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.887122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.681933 (E_RNA) where: Base-Base interactions energy: -377.633 where: short stacking energy: -136.925 Base-Backbone interact. energy: -0.022 local terms energy: -131.065929 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -511.000402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.000402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.984419 (E_RNA) where: Base-Base interactions energy: -386.840 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.409 local terms energy: -124.736136 where: bonds (distance) C4'-P energy: -8.450 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -37.238 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: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -624.406366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.406366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.906914 (E_RNA) where: Base-Base interactions energy: -456.783 where: short stacking energy: -173.555 Base-Backbone interact. energy: -0.012 local terms energy: -168.111432 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -615.137750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.137750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.752436 (E_RNA) where: Base-Base interactions energy: -460.641 where: short stacking energy: -178.921 Base-Backbone interact. energy: -0.042 local terms energy: -157.793724 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -610.538154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.538154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.598043 (E_RNA) where: Base-Base interactions energy: -447.634 where: short stacking energy: -175.465 Base-Backbone interact. energy: -0.446 local terms energy: -162.518658 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -604.888529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.888529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.048215 (E_RNA) where: Base-Base interactions energy: -452.555 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.252 local terms energy: -152.834984 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -602.146392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.146392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.871996 (E_RNA) where: Base-Base interactions energy: -449.163 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.246 local terms energy: -153.462820 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -47.052 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: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -589.601164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.601164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.378579 (E_RNA) where: Base-Base interactions energy: -441.637 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.280 local terms energy: -148.461584 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -573.333192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.333192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.218053 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.002 local terms energy: -145.640286 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -508.069233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.069233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.227383 (E_RNA) where: Base-Base interactions energy: -383.565 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.270 local terms energy: -127.391962 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -581.350067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.203862 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.587 local terms energy: -152.662522 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -49.507 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -523.326533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.326533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.144577 (E_RNA) where: Base-Base interactions energy: -393.033 where: short stacking energy: -153.989 Base-Backbone interact. energy: 0.013 local terms energy: -131.125059 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -621.606052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.606052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.949209 (E_RNA) where: Base-Base interactions energy: -463.414 where: short stacking energy: -184.100 Base-Backbone interact. energy: -0.005 local terms energy: -158.622643 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -624.405765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.405765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.588056 (E_RNA) where: Base-Base interactions energy: -466.382 where: short stacking energy: -176.618 Base-Backbone interact. energy: -0.043 local terms energy: -158.738668 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -609.963094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.963094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.276586 (E_RNA) where: Base-Base interactions energy: -452.464 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.001 local terms energy: -157.811700 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -611.712169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.712169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.792358 (E_RNA) where: Base-Base interactions energy: -464.991 where: short stacking energy: -178.237 Base-Backbone interact. energy: -0.086 local terms energy: -146.715339 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -601.398591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.398591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.814939 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.005 local terms energy: -160.729583 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -47.764 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: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -609.906566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.906566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.024770 (E_RNA) where: Base-Base interactions energy: -448.494 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.000 local terms energy: -161.530452 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -52.496 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: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -586.539153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.539153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062454 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.213 local terms energy: -158.523043 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -516.825785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.825785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.182621 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -140.842 Base-Backbone interact. energy: -0.733 local terms energy: -129.176838 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -563.491785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.491785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.987576 (E_RNA) where: Base-Base interactions energy: -425.565 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.001 local terms energy: -138.422215 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -527.785015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.785015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.581486 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -148.052 Base-Backbone interact. energy: 4.859 local terms energy: -134.334809 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -41.724 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: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -626.002056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.002056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.247172 (E_RNA) where: Base-Base interactions energy: -458.678 where: short stacking energy: -175.256 Base-Backbone interact. energy: -0.001 local terms energy: -167.585846 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -619.796295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.796295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.177495 (E_RNA) where: Base-Base interactions energy: -453.059 where: short stacking energy: -177.067 Base-Backbone interact. energy: -0.003 local terms energy: -167.115671 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -614.387971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.387971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.599864 (E_RNA) where: Base-Base interactions energy: -452.986 where: short stacking energy: -177.564 Base-Backbone interact. energy: -0.281 local terms energy: -161.332591 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -617.342012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.342012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.655530 (E_RNA) where: Base-Base interactions energy: -458.776 where: short stacking energy: -177.253 Base-Backbone interact. energy: -0.280 local terms energy: -158.599393 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -610.557367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.557367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.957724 (E_RNA) where: Base-Base interactions energy: -457.527 where: short stacking energy: -177.635 Base-Backbone interact. energy: -0.000 local terms energy: -153.430506 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -47.899 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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -584.384120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.384120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.639208 (E_RNA) where: Base-Base interactions energy: -446.448 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.001 local terms energy: -139.674657 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -590.840562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.840562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.134512 (E_RNA) where: Base-Base interactions energy: -449.529 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.001 local terms energy: -142.586561 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -573.945350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.945350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.867484 (E_RNA) where: Base-Base interactions energy: -420.374 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.046 local terms energy: -156.357349 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -518.560009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.560009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.587936 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.039 local terms energy: -123.341144 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -39.941 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: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -527.085700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.085700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.994008 (E_RNA) where: Base-Base interactions energy: -384.558 where: short stacking energy: -147.401 Base-Backbone interact. energy: 1.485 local terms energy: -144.920755 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -40.355 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: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -626.864984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.864984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.088306 (E_RNA) where: Base-Base interactions energy: -458.927 where: short stacking energy: -176.234 Base-Backbone interact. energy: -0.122 local terms energy: -168.929108 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -617.047707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.047707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.320343 (E_RNA) where: Base-Base interactions energy: -452.098 where: short stacking energy: -176.703 Base-Backbone interact. energy: -0.156 local terms energy: -165.290073 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -603.732320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.732320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.953514 (E_RNA) where: Base-Base interactions energy: -448.077 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.005 local terms energy: -155.871990 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -50.530 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -605.711661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.711661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.847947 (E_RNA) where: Base-Base interactions energy: -448.911 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.239 local terms energy: -156.698520 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -48.097 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: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -598.756968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.756968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.068982 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -174.888 Base-Backbone interact. energy: -0.127 local terms energy: -157.624603 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -587.366027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698900 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.002 local terms energy: -150.780358 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -588.608860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.608860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072802 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.280 local terms energy: -151.112058 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -575.127844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.127844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.654877 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.001 local terms energy: -144.460834 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -550.732413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.732413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829585 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.256 local terms energy: -137.352792 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -43.284 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -504.900736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.900736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.103242 (E_RNA) where: Base-Base interactions energy: -389.749 where: short stacking energy: -152.872 Base-Backbone interact. energy: -0.066 local terms energy: -117.288343 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -625.991566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.991566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.099939 (E_RNA) where: Base-Base interactions energy: -470.727 where: short stacking energy: -181.472 Base-Backbone interact. energy: -0.000 local terms energy: -155.372589 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -622.595044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.595044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.679945 (E_RNA) where: Base-Base interactions energy: -452.010 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.000 local terms energy: -170.669239 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -51.906 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: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -616.807504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.807504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.053455 (E_RNA) where: Base-Base interactions energy: -460.504 where: short stacking energy: -174.460 Base-Backbone interact. energy: -0.003 local terms energy: -156.546049 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -50.841 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: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -612.898337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.898337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.117541 (E_RNA) where: Base-Base interactions energy: -448.765 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.003 local terms energy: -164.349560 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -606.008972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.008972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.282590 (E_RNA) where: Base-Base interactions energy: -451.424 where: short stacking energy: -174.874 Base-Backbone interact. energy: -0.041 local terms energy: -155.285931 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -593.419115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.419115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.636606 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.001 local terms energy: -155.416335 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -47.656 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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -581.489825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.353756 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.005 local terms energy: -158.439188 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -553.073910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.073910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290825 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -158.160 Base-Backbone interact. energy: 0.949 local terms energy: -134.674112 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -42.844 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: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -576.247322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.247322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267967 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.002 local terms energy: -151.576044 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -514.323660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.323660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.186872 (E_RNA) where: Base-Base interactions energy: -391.673 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.695 local terms energy: -124.819299 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -627.578431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.578431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.671524 (E_RNA) where: Base-Base interactions energy: -458.216 where: short stacking energy: -180.675 Base-Backbone interact. energy: -0.470 local terms energy: -168.985618 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -621.279814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.279814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.334079 (E_RNA) where: Base-Base interactions energy: -462.470 where: short stacking energy: -177.452 Base-Backbone interact. energy: -0.164 local terms energy: -158.700030 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -51.372 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: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -612.260259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.260259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.520683 (E_RNA) where: Base-Base interactions energy: -446.732 where: short stacking energy: -170.051 Base-Backbone interact. energy: 1.246 local terms energy: -167.034822 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -605.060882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.060882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709317 (E_RNA) where: Base-Base interactions energy: -445.481 where: short stacking energy: -174.776 Base-Backbone interact. energy: -0.576 local terms energy: -160.611663 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -599.495096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.495096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.028651 (E_RNA) where: Base-Base interactions energy: -442.867 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.002 local terms energy: -157.159420 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -592.121031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.121031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.346919 (E_RNA) where: Base-Base interactions energy: -446.260 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.005 local terms energy: -146.658095 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -561.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.198352 (E_RNA) where: Base-Base interactions energy: -416.484 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.500 local terms energy: -145.215067 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -41.753 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: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -586.327477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.327477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.582360 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.001 local terms energy: -152.807721 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -48.583 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: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -563.174934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.174934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.703107 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.042 local terms energy: -140.988695 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -500.430865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.430865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.839155 (E_RNA) where: Base-Base interactions energy: -368.771 where: short stacking energy: -140.595 Base-Backbone interact. energy: 0.454 local terms energy: -135.521553 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -634.863932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.863932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.001675 (E_RNA) where: Base-Base interactions energy: -465.743 where: short stacking energy: -181.207 Base-Backbone interact. energy: -0.133 local terms energy: -170.253562 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -622.242159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.242159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.529132 (E_RNA) where: Base-Base interactions energy: -460.643 where: short stacking energy: -179.511 Base-Backbone interact. energy: -0.006 local terms energy: -161.881012 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -615.346727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.346727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.513877 (E_RNA) where: Base-Base interactions energy: -458.292 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.043 local terms energy: -157.178790 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -599.316123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.316123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.922651 (E_RNA) where: Base-Base interactions energy: -449.876 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.042 local terms energy: -150.004962 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -600.787053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.787053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.403539 (E_RNA) where: Base-Base interactions energy: -445.306 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.045 local terms energy: -158.171956 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -599.730621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.730621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.937414 (E_RNA) where: Base-Base interactions energy: -448.228 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.001 local terms energy: -151.708242 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -48.993 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -554.497187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.497187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.785592 (E_RNA) where: Base-Base interactions energy: -410.861 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.070 local terms energy: -143.854987 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -43.052 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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -566.702390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.563088 (E_RNA) where: Base-Base interactions energy: -417.771 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.047 local terms energy: -149.744884 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -46.403 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: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -575.286896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.286896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.864268 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.672 local terms energy: -148.628152 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -515.572790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.572790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.267023 (E_RNA) where: Base-Base interactions energy: -382.945 where: short stacking energy: -145.745 Base-Backbone interact. energy: 1.069 local terms energy: -137.390836 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -625.378109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.378109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.487212 (E_RNA) where: Base-Base interactions energy: -454.037 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.000 local terms energy: -171.450516 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -625.485017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.485017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.715121 (E_RNA) where: Base-Base interactions energy: -461.779 where: short stacking energy: -180.720 Base-Backbone interact. energy: -0.123 local terms energy: -163.813340 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -611.828134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.828134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.067515 (E_RNA) where: Base-Base interactions energy: -450.831 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.002 local terms energy: -161.235133 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -49.877 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -605.924395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.924395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.406344 (E_RNA) where: Base-Base interactions energy: -448.640 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.126 local terms energy: -157.640865 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -596.516194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.516194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.852777 (E_RNA) where: Base-Base interactions energy: -449.216 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.001 local terms energy: -147.635801 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -47.933 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: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -596.547485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.547485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.646153 (E_RNA) where: Base-Base interactions energy: -453.400 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.001 local terms energy: -144.350826 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -581.887452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.887452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151928 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.001 local terms energy: -145.169951 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -551.250187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.250187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.549180 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.187 local terms energy: -144.951473 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -46.382 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: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -576.717191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.717191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.972735 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.215 local terms energy: -140.793020 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.049 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: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -509.657772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.657772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.431555 (E_RNA) where: Base-Base interactions energy: -379.276 where: short stacking energy: -132.299 Base-Backbone interact. energy: -0.020 local terms energy: -133.134858 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -37.151 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: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -624.952525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.952525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.011478 (E_RNA) where: Base-Base interactions energy: -456.281 where: short stacking energy: -178.464 Base-Backbone interact. energy: -0.165 local terms energy: -169.169799 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -616.872526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.872526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.436098 (E_RNA) where: Base-Base interactions energy: -449.823 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.281 local terms energy: -167.332392 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -607.550608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.550608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.704887 (E_RNA) where: Base-Base interactions energy: -452.761 where: short stacking energy: -176.032 Base-Backbone interact. energy: -0.212 local terms energy: -154.732350 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -47.557 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -607.862996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.862996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.136934 (E_RNA) where: Base-Base interactions energy: -454.112 where: short stacking energy: -174.607 Base-Backbone interact. energy: -0.042 local terms energy: -153.983126 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.774 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -598.212109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.212109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.254396 (E_RNA) where: Base-Base interactions energy: -445.621 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.241 local terms energy: -152.392902 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -592.693127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.693127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.126615 (E_RNA) where: Base-Base interactions energy: -450.338 where: short stacking energy: -179.674 Base-Backbone interact. energy: -0.617 local terms energy: -142.171960 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -50.520 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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -586.589428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.589428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890350 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.001 local terms energy: -145.825462 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -46.366 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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -582.553230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.553230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.971118 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.001 local terms energy: -141.436730 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -48.736 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: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -552.159601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.159601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.468809 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.225 local terms energy: -122.378382 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -48.077 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -515.594785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.594785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.297430 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -143.431 Base-Backbone interact. energy: 1.007 local terms energy: -125.375884 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -622.471149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.471149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.634602 (E_RNA) where: Base-Base interactions energy: -456.332 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.007 local terms energy: -166.295994 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -49.031 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: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -614.130385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.130385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.392052 (E_RNA) where: Base-Base interactions energy: -446.069 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.000 local terms energy: -169.275159 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -614.300838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.300838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.732998 (E_RNA) where: Base-Base interactions energy: -459.155 where: short stacking energy: -178.537 Base-Backbone interact. energy: -0.004 local terms energy: -155.573736 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -598.348884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.348884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.402168 (E_RNA) where: Base-Base interactions energy: -449.488 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.001 local terms energy: -148.913442 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -595.543434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.543434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.932490 (E_RNA) where: Base-Base interactions energy: -444.653 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.003 local terms energy: -151.276490 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -599.987377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.987377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341821 (E_RNA) where: Base-Base interactions energy: -446.796 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.000 local terms energy: -153.545302 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -589.219882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.219882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.484427 (E_RNA) where: Base-Base interactions energy: -442.740 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.001 local terms energy: -146.743554 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -49.320 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: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -587.474713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.474713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.948154 (E_RNA) where: Base-Base interactions energy: -441.818 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.123 local terms energy: -146.006985 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.260 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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -531.325242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.325242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.056165 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -146.991 Base-Backbone interact. energy: 0.297 local terms energy: -129.891200 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -38.308 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: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -566.581452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.581452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.176237 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.004 local terms energy: -137.721927 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -629.818154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.818154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.028824 (E_RNA) where: Base-Base interactions energy: -463.811 where: short stacking energy: -177.999 Base-Backbone interact. energy: -0.001 local terms energy: -166.247507 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -610.318768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.318768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.606440 (E_RNA) where: Base-Base interactions energy: -450.112 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.009 local terms energy: -160.485804 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -612.339258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.339258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.476948 (E_RNA) where: Base-Base interactions energy: -450.327 where: short stacking energy: -173.960 Base-Backbone interact. energy: -0.001 local terms energy: -162.148894 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.217 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: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -620.145887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.145887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.524204 (E_RNA) where: Base-Base interactions energy: -457.478 where: short stacking energy: -176.198 Base-Backbone interact. energy: -0.289 local terms energy: -162.757244 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -52.661 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: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -585.299313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.299313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652792 (E_RNA) where: Base-Base interactions energy: -440.647 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.059 local terms energy: -144.946709 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -591.910777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.910777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.153366 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.001 local terms energy: -153.073921 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -584.522948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.522948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.807625 (E_RNA) where: Base-Base interactions energy: -446.740 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.589 local terms energy: -137.546972 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -571.889578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.889578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.185664 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.031 local terms energy: -135.213693 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -519.444354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.444354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.001180 (E_RNA) where: Base-Base interactions energy: -391.987 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.670 local terms energy: -130.344556 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -553.716429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.716429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.629606 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.002 local terms energy: -129.443470 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -625.621291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.621291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.839788 (E_RNA) where: Base-Base interactions energy: -459.986 where: short stacking energy: -174.957 Base-Backbone interact. energy: -0.002 local terms energy: -165.852138 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -626.320624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.320624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.569826 (E_RNA) where: Base-Base interactions energy: -459.890 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.001 local terms energy: -166.679161 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -53.261 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -612.981624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.981624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.357709 (E_RNA) where: Base-Base interactions energy: -451.636 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.044 local terms energy: -161.678410 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -610.765533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.765533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.263127 (E_RNA) where: Base-Base interactions energy: -456.999 where: short stacking energy: -175.886 Base-Backbone interact. energy: -0.001 local terms energy: -154.262810 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -606.327501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.327501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.437829 (E_RNA) where: Base-Base interactions energy: -447.909 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.000 local terms energy: -158.528476 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -50.606 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: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -590.221461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.221461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.622540 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.001 local terms energy: -150.000881 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -45.529 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: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -581.326658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.326658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.006425 (E_RNA) where: Base-Base interactions energy: -446.540 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.588 local terms energy: -134.987704 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -578.471796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.471796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.072086 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.241 local terms energy: -147.936322 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -568.747660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.747660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.097873 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.042 local terms energy: -141.230994 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -513.807681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.807681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.368451 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -146.026 Base-Backbone interact. energy: 1.987 local terms energy: -125.628476 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -616.979455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.979455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.273071 (E_RNA) where: Base-Base interactions energy: -454.054 where: short stacking energy: -175.902 Base-Backbone interact. energy: -0.125 local terms energy: -163.094052 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -47.802 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: 297 Temperature: 0.950000 Total energy: -613.372162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.372162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.507591 (E_RNA) where: Base-Base interactions energy: -458.186 where: short stacking energy: -178.213 Base-Backbone interact. energy: -0.001 local terms energy: -155.320902 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -616.334221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.334221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.391471 (E_RNA) where: Base-Base interactions energy: -451.831 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.002 local terms energy: -164.559005 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.239 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -609.304042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.304042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.516401 (E_RNA) where: Base-Base interactions energy: -453.677 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.002 local terms energy: -155.921974 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -600.214222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406696 (E_RNA) where: Base-Base interactions energy: -452.827 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.001 local terms energy: -147.578413 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -593.942198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.942198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.211390 (E_RNA) where: Base-Base interactions energy: -434.403 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.631 local terms energy: -159.177516 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -570.149881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.149881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.562132 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.283 local terms energy: -136.756514 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -573.158323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.158323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.776280 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.001 local terms energy: -143.562227 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -47.465 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: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -563.861975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.861975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.080930 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.163 local terms energy: -140.535073 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -45.119 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: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -501.523858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.523858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.319099 (E_RNA) where: Base-Base interactions energy: -379.904 where: short stacking energy: -146.073 Base-Backbone interact. energy: 1.405 local terms energy: -125.819830 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -624.232719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.232719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.381002 (E_RNA) where: Base-Base interactions energy: -468.457 where: short stacking energy: -181.676 Base-Backbone interact. energy: -0.003 local terms energy: -155.920923 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.522 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: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -605.311935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.311935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.579992 (E_RNA) where: Base-Base interactions energy: -447.093 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.001 local terms energy: -159.435721 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -613.192044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.192044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.334485 (E_RNA) where: Base-Base interactions energy: -455.432 where: short stacking energy: -171.127 Base-Backbone interact. energy: -0.159 local terms energy: -157.743574 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -615.690523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.690523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.906755 (E_RNA) where: Base-Base interactions energy: -453.387 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.004 local terms energy: -162.515821 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -49.634 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: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -600.933327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.402117 (E_RNA) where: Base-Base interactions energy: -437.413 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.001 local terms energy: -163.987224 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -50.845 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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -590.524648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981675 (E_RNA) where: Base-Base interactions energy: -449.882 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.590 local terms energy: -140.509854 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.689 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: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -583.755199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.899425 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.002 local terms energy: -155.374470 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -563.252651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.252651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.783622 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.600 local terms energy: -144.462074 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.869 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -581.010235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.230520 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.000 local terms energy: -154.188892 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -49.073 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: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -509.451154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.451154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.316667 (E_RNA) where: Base-Base interactions energy: -369.631 where: short stacking energy: -137.797 Base-Backbone interact. energy: 0.243 local terms energy: -144.398325 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -620.818340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.818340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.273508 (E_RNA) where: Base-Base interactions energy: -462.858 where: short stacking energy: -182.260 Base-Backbone interact. energy: -0.163 local terms energy: -159.929981 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -621.307769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.307769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.521156 (E_RNA) where: Base-Base interactions energy: -460.756 where: short stacking energy: -175.089 Base-Backbone interact. energy: -0.163 local terms energy: -160.602868 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -600.596696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326205 (E_RNA) where: Base-Base interactions energy: -446.920 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.194 local terms energy: -154.211436 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.946 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: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -606.622034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.622034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.742107 (E_RNA) where: Base-Base interactions energy: -454.897 where: short stacking energy: -174.973 Base-Backbone interact. energy: -0.000 local terms energy: -151.844765 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -51.574 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: 299 Temperature: 1.100000 Total energy: -607.705717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.705717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.133649 (E_RNA) where: Base-Base interactions energy: -448.915 where: short stacking energy: -172.885 Base-Backbone interact. energy: -0.214 local terms energy: -159.911372 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -590.826064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.969586 (E_RNA) where: Base-Base interactions energy: -439.472 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.172 local terms energy: -151.325918 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -47.705 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -580.326244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.326244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848654 (E_RNA) where: Base-Base interactions energy: -423.112 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.066 local terms energy: -157.670287 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -48.357 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: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -579.386141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.386141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.810028 (E_RNA) where: Base-Base interactions energy: -437.911 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.000 local terms energy: -141.899090 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -47.547 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -571.487084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.487084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.578180 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.004 local terms energy: -134.752315 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -503.374571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.374571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.654763 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -138.927 Base-Backbone interact. energy: -0.052 local terms energy: -126.278344 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -621.556852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.556852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.797173 (E_RNA) where: Base-Base interactions energy: -465.299 where: short stacking energy: -176.617 Base-Backbone interact. energy: -0.001 local terms energy: -156.497067 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -47.321 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: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -621.112502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.112502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.289292 (E_RNA) where: Base-Base interactions energy: -452.509 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.157 local terms energy: -168.622867 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -47.708 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -607.313209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.313209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.969041 (E_RNA) where: Base-Base interactions energy: -447.856 where: short stacking energy: -172.817 Base-Backbone interact. energy: -1.175 local terms energy: -158.938154 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -601.560062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.560062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.852611 (E_RNA) where: Base-Base interactions energy: -451.674 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.004 local terms energy: -150.541184 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -604.622404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.622404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.780899 (E_RNA) where: Base-Base interactions energy: -456.056 where: short stacking energy: -173.050 Base-Backbone interact. energy: -0.043 local terms energy: -148.681465 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.716 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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -596.566751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.566751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.817277 (E_RNA) where: Base-Base interactions energy: -452.929 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.016 local terms energy: -143.926388 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -579.067195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.911017 (E_RNA) where: Base-Base interactions energy: -445.721 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.047 local terms energy: -134.143320 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -576.538891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.538891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653484 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.170 local terms energy: -148.276572 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -50.529 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: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -571.568714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.568714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.646054 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.022 local terms energy: -145.968991 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -517.872511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.872511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.685326 (E_RNA) where: Base-Base interactions energy: -391.999 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.130 local terms energy: -126.556061 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -618.444352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.444352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.120752 (E_RNA) where: Base-Base interactions energy: -454.584 where: short stacking energy: -178.269 Base-Backbone interact. energy: -0.002 local terms energy: -168.022426 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -623.286544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.286544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.421280 (E_RNA) where: Base-Base interactions energy: -465.412 where: short stacking energy: -177.400 Base-Backbone interact. energy: -0.239 local terms energy: -158.744390 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -609.086565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.086565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.491216 (E_RNA) where: Base-Base interactions energy: -449.465 where: short stacking energy: -173.351 Base-Backbone interact. energy: -0.010 local terms energy: -160.015895 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -603.889090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.889090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418330 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.394 local terms energy: -158.799350 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.326 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: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -592.079485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.079485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513337 (E_RNA) where: Base-Base interactions energy: -447.368 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.333 local terms energy: -144.918049 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -592.334238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.889215 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.015 local terms energy: -156.216521 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -560.015581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.015581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.585439 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.001 local terms energy: -136.063087 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -574.721297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.721297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.907802 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.072 local terms energy: -138.243576 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -574.556772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.556772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.759120 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.361 local terms energy: -144.531125 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -507.409654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.409654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.903789 (E_RNA) where: Base-Base interactions energy: -382.504 where: short stacking energy: -141.691 Base-Backbone interact. energy: 0.410 local terms energy: -129.404098 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -621.039866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.039866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.529220 (E_RNA) where: Base-Base interactions energy: -460.942 where: short stacking energy: -176.013 Base-Backbone interact. energy: -0.211 local terms energy: -160.375622 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -610.379558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.379558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.719847 (E_RNA) where: Base-Base interactions energy: -442.479 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.001 local terms energy: -168.239565 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -617.301833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.301833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.360558 (E_RNA) where: Base-Base interactions energy: -454.045 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.002 local terms energy: -163.314084 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -608.280128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.280128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.567693 (E_RNA) where: Base-Base interactions energy: -453.489 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.000 local terms energy: -155.078070 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -585.882368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.491224 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.164 local terms energy: -153.162004 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -601.613276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.613276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.102657 (E_RNA) where: Base-Base interactions energy: -445.990 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.559 local terms energy: -156.547271 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -571.952593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.952593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645502 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.001 local terms energy: -146.307140 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -577.072816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.072816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.836896 (E_RNA) where: Base-Base interactions energy: -446.941 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.000 local terms energy: -130.895308 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -48.475 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -578.449041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.449041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.289748 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.004 local terms energy: -156.067913 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -512.143577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.143577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.233578 (E_RNA) where: Base-Base interactions energy: -387.861 where: short stacking energy: -144.056 Base-Backbone interact. energy: 0.874 local terms energy: -126.385657 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -627.933155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.933155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.001111 (E_RNA) where: Base-Base interactions energy: -453.832 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.450 local terms energy: -173.719591 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -621.107174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.107174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.355553 (E_RNA) where: Base-Base interactions energy: -460.064 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.004 local terms energy: -161.287884 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -604.778701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.778701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.022593 (E_RNA) where: Base-Base interactions energy: -451.676 where: short stacking energy: -172.698 Base-Backbone interact. energy: -0.004 local terms energy: -153.341878 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -49.425 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: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -604.930751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.930751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.392230 (E_RNA) where: Base-Base interactions energy: -448.323 where: short stacking energy: -176.052 Base-Backbone interact. energy: -0.002 local terms energy: -157.067545 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -594.767487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.767487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.264656 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.241 local terms energy: -152.451836 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -577.828354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.828354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.350483 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.008 local terms energy: -140.596842 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -578.439499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.439499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816533 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.001 local terms energy: -143.994694 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -47.391 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: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -571.204522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.204522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.518506 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.631 local terms energy: -147.534624 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -572.943551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.943551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814174 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.279 local terms energy: -140.895494 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -503.179850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.179850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.932821 (E_RNA) where: Base-Base interactions energy: -376.648 where: short stacking energy: -142.135 Base-Backbone interact. energy: 2.496 local terms energy: -132.897428 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -624.937293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.937293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.180785 (E_RNA) where: Base-Base interactions energy: -458.581 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.001 local terms energy: -166.599251 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -616.492019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.492019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.746737 (E_RNA) where: Base-Base interactions energy: -447.206 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.005 local terms energy: -170.722701 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -613.256330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.256330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.346222 (E_RNA) where: Base-Base interactions energy: -452.320 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.003 local terms energy: -161.023299 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -47.724 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: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -608.720922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.028782 (E_RNA) where: Base-Base interactions energy: -443.715 where: short stacking energy: -173.947 Base-Backbone interact. energy: -0.127 local terms energy: -165.186038 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -589.078203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.078203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.755074 (E_RNA) where: Base-Base interactions energy: -442.924 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.283 local terms energy: -147.149233 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -580.300260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.874699 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -172.632 Base-Backbone interact. energy: -0.004 local terms energy: -145.833011 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -46.455 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -578.999462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.999462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158649 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.002 local terms energy: -147.712112 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -588.761555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.761555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.564815 (E_RNA) where: Base-Base interactions energy: -444.566 where: short stacking energy: -173.145 Base-Backbone interact. energy: -0.003 local terms energy: -144.995877 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -560.725839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.725839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.982912 (E_RNA) where: Base-Base interactions energy: -429.503 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.009 local terms energy: -131.470655 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -48.559 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: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -499.934959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.934959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.393978 (E_RNA) where: Base-Base interactions energy: -377.380 where: short stacking energy: -144.666 Base-Backbone interact. energy: 1.696 local terms energy: -131.772476 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -631.867011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.867011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.944497 (E_RNA) where: Base-Base interactions energy: -467.340 where: short stacking energy: -174.074 Base-Backbone interact. energy: -0.005 local terms energy: -164.599699 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -613.433445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.433445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.585108 (E_RNA) where: Base-Base interactions energy: -456.479 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.002 local terms energy: -157.778578 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -617.311478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.311478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.386805 (E_RNA) where: Base-Base interactions energy: -454.421 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.003 local terms energy: -164.359536 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -602.860966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.860966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.048194 (E_RNA) where: Base-Base interactions energy: -442.877 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.010 local terms energy: -160.161477 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -48.182 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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -594.214906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.214906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.700331 (E_RNA) where: Base-Base interactions energy: -446.765 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.003 local terms energy: -147.932102 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -581.168290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.168290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.312271 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.060 local terms energy: -147.949637 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -49.778 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: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -580.246769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.623292 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.512 local terms energy: -138.775319 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -45.242 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: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -564.883673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.883673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143285 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.006 local terms energy: -141.025774 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 1.260 (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: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -556.728654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.728654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.122421 (E_RNA) where: Base-Base interactions energy: -426.948 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.025 local terms energy: -130.150250 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -46.685 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: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -496.528948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.528948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.501781 (E_RNA) where: Base-Base interactions energy: -382.522 where: short stacking energy: -134.649 Base-Backbone interact. energy: -0.107 local terms energy: -114.987297 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -633.080135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.080135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.246838 (E_RNA) where: Base-Base interactions energy: -461.550 where: short stacking energy: -175.107 Base-Backbone interact. energy: -0.312 local terms energy: -171.384270 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -616.223322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.223322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.320302 (E_RNA) where: Base-Base interactions energy: -449.998 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.001 local terms energy: -166.321180 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.990 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -616.039138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.039138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.166366 (E_RNA) where: Base-Base interactions energy: -465.397 where: short stacking energy: -177.925 Base-Backbone interact. energy: -0.124 local terms energy: -150.915371 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -602.363570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.363570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.429331 (E_RNA) where: Base-Base interactions energy: -443.520 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.157 local terms energy: -158.752085 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.230 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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -596.806714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.806714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124212 (E_RNA) where: Base-Base interactions energy: -449.155 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.125 local terms energy: -149.485783 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -586.281230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.281230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.416560 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.009 local terms energy: -146.269374 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -570.193570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.193570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.505262 (E_RNA) where: Base-Base interactions energy: -426.104 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.000 local terms energy: -144.400988 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -587.599111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.599111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929891 (E_RNA) where: Base-Base interactions energy: -447.113 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.582 local terms energy: -140.235597 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -47.792 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: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -577.584761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.584761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.020949 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.048 local terms energy: -149.189805 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -509.068747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.068747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.895599 (E_RNA) where: Base-Base interactions energy: -373.410 where: short stacking energy: -130.961 Base-Backbone interact. energy: 0.401 local terms energy: -137.886438 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -633.098860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.098860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.116798 (E_RNA) where: Base-Base interactions energy: -464.524 where: short stacking energy: -181.453 Base-Backbone interact. energy: -0.001 local terms energy: -168.592301 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -52.554 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: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -624.649727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.649727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.833705 (E_RNA) where: Base-Base interactions energy: -461.911 where: short stacking energy: -177.890 Base-Backbone interact. energy: -0.252 local terms energy: -162.692275 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -605.714698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.714698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.942950 (E_RNA) where: Base-Base interactions energy: -450.177 where: short stacking energy: -178.327 Base-Backbone interact. energy: -0.000 local terms energy: -155.765991 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -48.556 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: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -616.863310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.863310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.033251 (E_RNA) where: Base-Base interactions energy: -453.583 where: short stacking energy: -175.248 Base-Backbone interact. energy: -0.002 local terms energy: -163.751115 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.170 (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: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -607.393461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.393461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.887735 (E_RNA) where: Base-Base interactions energy: -450.136 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.012 local terms energy: -157.739295 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -586.904111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.904111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.365774 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.156 local terms energy: -151.267546 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -586.363831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.363831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.577399 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.004 local terms energy: -149.345659 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -48.150 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -579.473019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.473019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.258594 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.256 local terms energy: -148.151622 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -47.536 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: 307 Temperature: 1.300000 Total energy: -573.273952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579951 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.160 local terms energy: -132.720048 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -48.273 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -495.297677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.297677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.565587 (E_RNA) where: Base-Base interactions energy: -380.529 where: short stacking energy: -143.326 Base-Backbone interact. energy: 1.403 local terms energy: -119.092712 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -632.942808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.942808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.014098 (E_RNA) where: Base-Base interactions energy: -462.415 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.001 local terms energy: -170.598085 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -613.241296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.241296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.573722 (E_RNA) where: Base-Base interactions energy: -450.711 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.001 local terms energy: -162.861376 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -49.406 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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -610.214673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.214673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.901216 (E_RNA) where: Base-Base interactions energy: -449.226 where: short stacking energy: -177.730 Base-Backbone interact. energy: -0.042 local terms energy: -161.633106 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -600.752477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.752477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.518810 (E_RNA) where: Base-Base interactions energy: -449.613 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.329 local terms energy: -151.959683 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -607.048289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.048289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423682 (E_RNA) where: Base-Base interactions energy: -445.801 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.165 local terms energy: -161.457030 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -595.919463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.919463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.310514 (E_RNA) where: Base-Base interactions energy: -442.188 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.313 local terms energy: -153.809839 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -50.297 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: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -581.232748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.232748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.809325 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.248 local terms energy: -147.931738 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -579.096657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.096657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522444 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.580 local terms energy: -141.061385 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -582.527356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414405 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.004 local terms energy: -143.429803 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -508.444180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.444180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.503491 (E_RNA) where: Base-Base interactions energy: -388.616 where: short stacking energy: -140.052 Base-Backbone interact. energy: 2.866 local terms energy: -124.753968 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -631.690802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.690802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.811426 (E_RNA) where: Base-Base interactions energy: -463.146 where: short stacking energy: -183.555 Base-Backbone interact. energy: -0.002 local terms energy: -168.731866 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -616.592696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.592696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.925729 (E_RNA) where: Base-Base interactions energy: -451.392 where: short stacking energy: -176.942 Base-Backbone interact. energy: -0.000 local terms energy: -165.785316 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -613.078397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.078397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.419476 (E_RNA) where: Base-Base interactions energy: -453.501 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.172 local terms energy: -159.745889 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.847 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: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -608.190839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.190839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.604221 (E_RNA) where: Base-Base interactions energy: -452.495 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.044 local terms energy: -156.065514 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -51.785 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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -587.952748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.952748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.170488 (E_RNA) where: Base-Base interactions energy: -451.912 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.123 local terms energy: -136.135798 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -598.564628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.564628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.045715 (E_RNA) where: Base-Base interactions energy: -448.120 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.042 local terms energy: -151.226217 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -582.022919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.022919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.161488 (E_RNA) where: Base-Base interactions energy: -439.303 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.240 local terms energy: -142.618144 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -47.986 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: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -581.340416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.340416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.747143 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.000 local terms energy: -146.096226 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -50.310 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: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -568.389749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.935868 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.003 local terms energy: -146.259290 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -507.282934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.282934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.783522 (E_RNA) where: Base-Base interactions energy: -396.155 where: short stacking energy: -146.074 Base-Backbone interact. energy: 1.104 local terms energy: -115.430952 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -623.322142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.322142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.472427 (E_RNA) where: Base-Base interactions energy: -454.845 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.212 local terms energy: -168.835814 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.150 (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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -619.492147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.492147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.653603 (E_RNA) where: Base-Base interactions energy: -452.129 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.241 local terms energy: -167.283561 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.567 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: 310 Temperature: 1.000000 Total energy: -607.885977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.885977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.590380 (E_RNA) where: Base-Base interactions energy: -444.716 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.127 local terms energy: -163.747188 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -605.366578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.366578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.809103 (E_RNA) where: Base-Base interactions energy: -448.668 where: short stacking energy: -171.643 Base-Backbone interact. energy: 0.167 local terms energy: -158.856613 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -598.371239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.371239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.642810 (E_RNA) where: Base-Base interactions energy: -443.503 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.071 local terms energy: -155.427943 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -599.554694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.554694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.925598 (E_RNA) where: Base-Base interactions energy: -450.139 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.005 local terms energy: -149.781312 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -578.105698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.105698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.368716 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.001 local terms energy: -145.708284 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.263 (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: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -582.292706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.292706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.744839 (E_RNA) where: Base-Base interactions energy: -444.036 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.006 local terms energy: -138.702487 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -48.678 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: 310 Temperature: 1.300000 Total energy: -578.375620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.375620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.190408 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.003 local terms energy: -150.514618 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -489.832163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.832163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.499850 (E_RNA) where: Base-Base interactions energy: -376.664 where: short stacking energy: -142.453 Base-Backbone interact. energy: 0.993 local terms energy: -119.828970 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -630.967016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.967016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.354730 (E_RNA) where: Base-Base interactions energy: -464.915 where: short stacking energy: -178.842 Base-Backbone interact. energy: -0.001 local terms energy: -166.631493 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -613.844277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.844277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.070443 (E_RNA) where: Base-Base interactions energy: -454.000 where: short stacking energy: -174.858 Base-Backbone interact. energy: -0.000 local terms energy: -160.069758 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -50.706 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -620.106881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.106881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.289967 (E_RNA) where: Base-Base interactions energy: -453.359 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.003 local terms energy: -166.928206 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -606.630213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.630213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.206076 (E_RNA) where: Base-Base interactions energy: -448.972 where: short stacking energy: -176.526 Base-Backbone interact. energy: -0.041 local terms energy: -158.192795 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -49.363 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: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -597.197861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.197861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403977 (E_RNA) where: Base-Base interactions energy: -442.077 where: short stacking energy: -168.680 Base-Backbone interact. energy: 2.129 local terms energy: -157.455619 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -586.471453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.522956 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.014 local terms energy: -146.507988 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -590.093446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.093446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.622970 (E_RNA) where: Base-Base interactions energy: -450.049 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.250 local terms energy: -140.323920 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -50.727 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -579.294620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.294620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.934341 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.012 local terms energy: -139.934710 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.790 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: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -562.661366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.661366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.915947 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.003 local terms energy: -135.183961 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -47.328 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -507.508704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.613101 (E_RNA) where: Base-Base interactions energy: -388.754 where: short stacking energy: -138.896 Base-Backbone interact. energy: 2.031 local terms energy: -122.123970 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -632.657811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.657811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.992637 (E_RNA) where: Base-Base interactions energy: -460.748 where: short stacking energy: -175.695 Base-Backbone interact. energy: -0.000 local terms energy: -175.329673 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -612.405649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.405649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.997681 (E_RNA) where: Base-Base interactions energy: -450.133 where: short stacking energy: -176.193 Base-Backbone interact. energy: -0.243 local terms energy: -162.621361 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -612.388350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.388350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.626174 (E_RNA) where: Base-Base interactions energy: -457.326 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.003 local terms energy: -155.296946 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -45.573 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: 312 Temperature: 1.050000 Total energy: -605.239376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.239376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.476703 (E_RNA) where: Base-Base interactions energy: -445.000 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.002 local terms energy: -160.532751 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -594.971769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.971769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.411064 (E_RNA) where: Base-Base interactions energy: -448.309 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.001 local terms energy: -148.199401 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -586.588881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.588881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.159378 (E_RNA) where: Base-Base interactions energy: -442.470 where: short stacking energy: -172.464 Base-Backbone interact. energy: -0.014 local terms energy: -144.675580 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -586.295020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.295020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.682063 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -173.025 Base-Backbone interact. energy: -0.004 local terms energy: -145.702162 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -582.492611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.492611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.601353 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.240 local terms energy: -145.488872 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -580.260649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.260649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.775267 (E_RNA) where: Base-Base interactions energy: -439.832 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.418 local terms energy: -140.525665 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -47.895 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -497.641592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.641592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.334018 (E_RNA) where: Base-Base interactions energy: -380.880 where: short stacking energy: -138.062 Base-Backbone interact. energy: 4.141 local terms energy: -123.651643 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -626.649106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.649106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.781656 (E_RNA) where: Base-Base interactions energy: -455.400 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.043 local terms energy: -171.338309 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.000 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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -617.502659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.502659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.757624 (E_RNA) where: Base-Base interactions energy: -457.785 where: short stacking energy: -174.520 Base-Backbone interact. energy: -0.001 local terms energy: -159.971629 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -52.643 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -615.710186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.710186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.960827 (E_RNA) where: Base-Base interactions energy: -455.528 where: short stacking energy: -172.656 Base-Backbone interact. energy: -0.004 local terms energy: -160.428853 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -595.638961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.638961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.224107 (E_RNA) where: Base-Base interactions energy: -443.151 where: short stacking energy: -174.693 Base-Backbone interact. energy: -0.011 local terms energy: -154.243401 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.585 (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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -598.202032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.202032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994004 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.000 local terms energy: -162.328868 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -53.488 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: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -598.476975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.476975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.603128 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.000 local terms energy: -155.500995 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -52.073 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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -578.383952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.383952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877976 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.040 local terms energy: -140.793004 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -46.838 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: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -580.358940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.691699 (E_RNA) where: Base-Base interactions energy: -441.788 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.006 local terms energy: -138.897965 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.659 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: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -578.164208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.164208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.796230 (E_RNA) where: Base-Base interactions energy: -435.058 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.041 local terms energy: -146.661194 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -503.936476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.936476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.689880 (E_RNA) where: Base-Base interactions energy: -399.180 where: short stacking energy: -146.849 Base-Backbone interact. energy: 3.347 local terms energy: -109.884352 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -630.640624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.640624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.801007 (E_RNA) where: Base-Base interactions energy: -458.590 where: short stacking energy: -178.812 Base-Backbone interact. energy: -0.049 local terms energy: -172.161898 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -51.096 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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -618.561921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.561921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.707612 (E_RNA) where: Base-Base interactions energy: -456.339 where: short stacking energy: -175.913 Base-Backbone interact. energy: -0.001 local terms energy: -162.367300 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -617.890835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.890835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.085196 (E_RNA) where: Base-Base interactions energy: -457.879 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.001 local terms energy: -160.243847 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -605.160630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.160630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.370113 (E_RNA) where: Base-Base interactions energy: -451.656 where: short stacking energy: -173.706 Base-Backbone interact. energy: -0.280 local terms energy: -153.434187 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -603.075499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.075499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.358136 (E_RNA) where: Base-Base interactions energy: -451.306 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.043 local terms energy: -152.206562 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -595.698772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.698772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.150435 (E_RNA) where: Base-Base interactions energy: -447.513 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.002 local terms energy: -148.634558 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -49.963 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -585.445225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.445225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.937867 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.001 local terms energy: -150.532539 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -578.138745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.138745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.596965 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.289 local terms energy: -146.167559 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -559.542774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.542774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.991779 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.579 local terms energy: -126.826316 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -499.458065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.458065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.525502 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -135.766 Base-Backbone interact. energy: 2.526 local terms energy: -122.305638 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -625.211617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.211617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.378859 (E_RNA) where: Base-Base interactions energy: -461.478 where: short stacking energy: -174.743 Base-Backbone interact. energy: -0.575 local terms energy: -163.324981 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -620.321577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.321577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.731198 (E_RNA) where: Base-Base interactions energy: -463.303 where: short stacking energy: -175.586 Base-Backbone interact. energy: -0.000 local terms energy: -157.786910 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -618.930166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.930166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.113402 (E_RNA) where: Base-Base interactions energy: -464.760 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.001 local terms energy: -154.353156 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -602.981242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.981242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.613039 (E_RNA) where: Base-Base interactions energy: -448.964 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.001 local terms energy: -155.287238 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -605.878928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.878928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.086384 (E_RNA) where: Base-Base interactions energy: -445.015 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.239 local terms energy: -160.833257 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -591.433641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.433641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796694 (E_RNA) where: Base-Base interactions energy: -441.734 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.002 local terms energy: -150.060608 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -51.591 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -563.691279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.691279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.886635 (E_RNA) where: Base-Base interactions energy: -416.188 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.021 local terms energy: -147.677686 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -46.153 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: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -576.181526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.181526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.526831 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.006 local terms energy: -147.343144 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -576.922836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.922836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.228228 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.588 local terms energy: -143.806000 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -49.252 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -513.095518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.095518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.670220 (E_RNA) where: Base-Base interactions energy: -379.417 where: short stacking energy: -138.546 Base-Backbone interact. energy: -1.276 local terms energy: -136.129559 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -623.899381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.899381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.416493 (E_RNA) where: Base-Base interactions energy: -458.012 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.001 local terms energy: -166.403929 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -47.541 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: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -611.338403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.338403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.514279 (E_RNA) where: Base-Base interactions energy: -452.733 where: short stacking energy: -176.398 Base-Backbone interact. energy: -0.238 local terms energy: -158.542806 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -48.556 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: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -605.784693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.951461 (E_RNA) where: Base-Base interactions energy: -453.937 where: short stacking energy: -177.470 Base-Backbone interact. energy: -0.002 local terms energy: -152.012503 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -604.219486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.219486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.477160 (E_RNA) where: Base-Base interactions energy: -450.912 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.001 local terms energy: -153.563655 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -48.603 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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -603.101032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.101032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.328957 (E_RNA) where: Base-Base interactions energy: -448.903 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.122 local terms energy: -154.303781 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.963 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: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -583.760031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.760031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.031969 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.278 local terms energy: -141.117484 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -47.452 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -570.358381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.358381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.552391 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.127 local terms energy: -135.660540 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -579.512543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.711922 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.506 local terms energy: -149.270289 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.822 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -560.919634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.919634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.637317 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.003 local terms energy: -146.094995 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -497.283572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.283572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.977816 (E_RNA) where: Base-Base interactions energy: -367.775 where: short stacking energy: -135.293 Base-Backbone interact. energy: 1.977 local terms energy: -135.193094 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -623.668255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.668255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.927569 (E_RNA) where: Base-Base interactions energy: -460.646 where: short stacking energy: -180.308 Base-Backbone interact. energy: -0.694 local terms energy: -163.067940 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -615.938835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.938835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.110803 (E_RNA) where: Base-Base interactions energy: -454.597 where: short stacking energy: -176.341 Base-Backbone interact. energy: -0.001 local terms energy: -161.513321 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -615.443681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.443681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.597352 (E_RNA) where: Base-Base interactions energy: -448.612 where: short stacking energy: -176.039 Base-Backbone interact. energy: -0.291 local terms energy: -166.693797 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -49.991 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: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -610.554317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.554317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.924304 (E_RNA) where: Base-Base interactions energy: -446.191 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.168 local terms energy: -164.565829 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -594.322442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.322442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512049 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.006 local terms energy: -152.839018 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -50.047 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: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -585.323159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.323159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.529677 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.001 local terms energy: -144.749351 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -48.209 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: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -565.661929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.661929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.037968 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.039 local terms energy: -141.009273 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -584.191929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.191929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550928 (E_RNA) where: Base-Base interactions energy: -447.379 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.497 local terms energy: -138.168056 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -568.907273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.907273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.150045 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.022 local terms energy: -128.674861 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -48.031 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: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -497.900505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.900505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.177654 (E_RNA) where: Base-Base interactions energy: -373.304 where: short stacking energy: -131.726 Base-Backbone interact. energy: 0.563 local terms energy: -130.218184 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -622.196392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.196392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.843502 (E_RNA) where: Base-Base interactions energy: -455.157 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.001 local terms energy: -168.010012 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -625.828937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.828937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.975260 (E_RNA) where: Base-Base interactions energy: -462.618 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.041 local terms energy: -163.316636 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -608.844102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.844102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.271552 (E_RNA) where: Base-Base interactions energy: -447.803 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.002 local terms energy: -161.466242 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -49.577 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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -611.953163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.953163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.120684 (E_RNA) where: Base-Base interactions energy: -447.000 where: short stacking energy: -176.331 Base-Backbone interact. energy: -0.238 local terms energy: -164.882708 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.382 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: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -601.402038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.402038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.078111 (E_RNA) where: Base-Base interactions energy: -443.814 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.009 local terms energy: -158.255174 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.900 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: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -587.586444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.586444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.993541 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.737 local terms energy: -148.058046 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -580.433049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.433049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.545342 (E_RNA) where: Base-Base interactions energy: -437.704 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.001 local terms energy: -142.840112 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.520 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: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -568.218371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.218371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.658189 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.045 local terms energy: -145.845410 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -503.866631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.866631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.281134 (E_RNA) where: Base-Base interactions energy: -398.843 where: short stacking energy: -144.722 Base-Backbone interact. energy: 3.885 local terms energy: -111.048037 where: bonds (distance) C4'-P energy: -9.114 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -558.365347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.365347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.808015 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.022 local terms energy: -134.173932 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -633.920484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.920484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.048688 (E_RNA) where: Base-Base interactions energy: -460.823 where: short stacking energy: -178.272 Base-Backbone interact. energy: -0.001 local terms energy: -173.225032 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -620.413720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.413720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.812380 (E_RNA) where: Base-Base interactions energy: -462.837 where: short stacking energy: -178.540 Base-Backbone interact. energy: -0.168 local terms energy: -157.807662 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -611.333604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.333604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.557986 (E_RNA) where: Base-Base interactions energy: -446.451 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.247 local terms energy: -164.859495 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -602.415435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.415435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724652 (E_RNA) where: Base-Base interactions energy: -449.712 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.000 local terms energy: -153.012122 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -591.864181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.864181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073021 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.001 local terms energy: -154.487980 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -592.241429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.241429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.405618 (E_RNA) where: Base-Base interactions energy: -453.628 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.000 local terms energy: -138.777241 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -589.351656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.351656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.515508 (E_RNA) where: Base-Base interactions energy: -449.407 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.001 local terms energy: -141.103407 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -552.479152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.154222 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.943 local terms energy: -137.850277 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -501.352967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.352967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.791503 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -140.565 Base-Backbone interact. energy: -0.827 local terms energy: -124.347876 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -36.225 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -563.480946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.480946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.528277 (E_RNA) where: Base-Base interactions energy: -406.486 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.123 local terms energy: -157.919638 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -630.154325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.154325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.229175 (E_RNA) where: Base-Base interactions energy: -473.537 where: short stacking energy: -180.299 Base-Backbone interact. energy: -0.000 local terms energy: -156.691405 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -48.718 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -614.826736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.826736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.902501 (E_RNA) where: Base-Base interactions energy: -449.296 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.000 local terms energy: -165.605858 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -608.132959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.132959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.391401 (E_RNA) where: Base-Base interactions energy: -452.997 where: short stacking energy: -175.295 Base-Backbone interact. energy: -0.004 local terms energy: -155.391103 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -601.963787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.963787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.217879 (E_RNA) where: Base-Base interactions energy: -454.406 where: short stacking energy: -174.388 Base-Backbone interact. energy: -0.001 local terms energy: -147.811019 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -47.429 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: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -602.570195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.570195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890059 (E_RNA) where: Base-Base interactions energy: -449.376 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.000 local terms energy: -153.513939 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -598.826639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.826639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.215480 (E_RNA) where: Base-Base interactions energy: -443.931 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.023 local terms energy: -156.525438 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -567.210640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.210640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.633578 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.013 local terms energy: -141.204874 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -577.463288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.463288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.754081 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.127 local terms energy: -138.820282 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -49.917 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -557.710711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.710711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.527653 (E_RNA) where: Base-Base interactions energy: -431.062 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.939 local terms energy: -126.526681 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -496.840495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.840495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.776764 (E_RNA) where: Base-Base interactions energy: -371.352 where: short stacking energy: -133.709 Base-Backbone interact. energy: 0.039 local terms energy: -126.463988 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -611.057423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.057423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.599660 (E_RNA) where: Base-Base interactions energy: -451.802 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.049 local terms energy: -159.749409 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -46.705 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: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -621.217714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.217714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.227334 (E_RNA) where: Base-Base interactions energy: -460.076 where: short stacking energy: -178.245 Base-Backbone interact. energy: -0.001 local terms energy: -161.385773 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -619.844092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.844092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.139648 (E_RNA) where: Base-Base interactions energy: -458.292 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.001 local terms energy: -161.846565 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -47.545 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -603.860746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.860746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.048387 (E_RNA) where: Base-Base interactions energy: -448.100 where: short stacking energy: -175.278 Base-Backbone interact. energy: -0.001 local terms energy: -156.775981 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -590.147003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.363800 (E_RNA) where: Base-Base interactions energy: -449.890 where: short stacking energy: -177.049 Base-Backbone interact. energy: -0.124 local terms energy: -140.348917 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -47.039 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: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -592.198548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.198548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396038 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -168.935 Base-Backbone interact. energy: -1.230 local terms energy: -153.710246 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -48.147 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: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -576.700856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.700856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.862241 (E_RNA) where: Base-Base interactions energy: -440.688 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.003 local terms energy: -136.170841 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -45.483 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: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -580.995271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.995271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085086 (E_RNA) where: Base-Base interactions energy: -441.291 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.037 local terms energy: -139.756769 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -47.493 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: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -561.847606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.847606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.265657 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.245 local terms energy: -134.466158 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -46.403 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: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -510.111051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.111051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.988546 (E_RNA) where: Base-Base interactions energy: -385.369 where: short stacking energy: -144.439 Base-Backbone interact. energy: -0.287 local terms energy: -125.331896 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -633.878924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.878924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.094304 (E_RNA) where: Base-Base interactions energy: -461.041 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.041 local terms energy: -173.012207 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -50.730 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -606.712330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.712330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.129953 (E_RNA) where: Base-Base interactions energy: -447.327 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.190 local terms energy: -159.613095 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -612.064528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.064528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.364994 (E_RNA) where: Base-Base interactions energy: -449.025 where: short stacking energy: -174.424 Base-Backbone interact. energy: -0.491 local terms energy: -162.849020 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -609.630975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.630975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.773766 (E_RNA) where: Base-Base interactions energy: -448.557 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.125 local terms energy: -161.092295 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -47.357 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: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -587.480217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.480217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.891505 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.165 local terms energy: -156.644565 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.136 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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -604.089464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.089464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.588562 (E_RNA) where: Base-Base interactions energy: -457.053 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.001 local terms energy: -147.534781 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -592.800766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.800766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125054 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.000 local terms energy: -160.428434 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -51.617 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: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -578.772485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.276556 (E_RNA) where: Base-Base interactions energy: -429.765 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.005 local terms energy: -149.506220 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -47.182 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -567.896607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.896607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.949834 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.282 local terms energy: -128.604752 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.270 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -523.664109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.664109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.161255 (E_RNA) where: Base-Base interactions energy: -393.927 where: short stacking energy: -150.234 Base-Backbone interact. energy: -1.400 local terms energy: -129.834740 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -629.906717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.906717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.223617 (E_RNA) where: Base-Base interactions energy: -462.277 where: short stacking energy: -180.690 Base-Backbone interact. energy: -0.005 local terms energy: -167.941710 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -621.760127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.760127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.072293 (E_RNA) where: Base-Base interactions energy: -461.206 where: short stacking energy: -176.837 Base-Backbone interact. energy: -0.163 local terms energy: -160.702988 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -592.291541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.291541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688124 (E_RNA) where: Base-Base interactions energy: -447.626 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.157 local terms energy: -144.905201 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -606.519316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.519316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.907847 (E_RNA) where: Base-Base interactions energy: -451.624 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.001 local terms energy: -155.283243 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -600.881975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.881975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.355945 (E_RNA) where: Base-Base interactions energy: -447.721 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.001 local terms energy: -153.633840 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -50.826 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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -592.831577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.950241 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.205 local terms energy: -151.704462 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -583.317226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.317226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.546414 (E_RNA) where: Base-Base interactions energy: -437.943 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.282 local terms energy: -145.321500 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -48.372 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: 323 Temperature: 1.250000 Total energy: -588.373855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.373855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.762462 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -171.145 Base-Backbone interact. energy: 0.004 local terms energy: -155.223071 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -569.875062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.875062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.393765 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.003 local terms energy: -143.915439 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -519.014370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.014370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.505680 (E_RNA) where: Base-Base interactions energy: -383.157 where: short stacking energy: -141.802 Base-Backbone interact. energy: -1.372 local terms energy: -136.977222 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -622.247544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.247544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.581330 (E_RNA) where: Base-Base interactions energy: -461.953 where: short stacking energy: -179.267 Base-Backbone interact. energy: -0.001 local terms energy: -160.627516 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -51.281 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: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -622.189931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.189931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.330152 (E_RNA) where: Base-Base interactions energy: -463.554 where: short stacking energy: -179.804 Base-Backbone interact. energy: -0.123 local terms energy: -159.627832 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -607.090572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.090572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.349749 (E_RNA) where: Base-Base interactions energy: -453.137 where: short stacking energy: -177.082 Base-Backbone interact. energy: -0.082 local terms energy: -154.130803 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -605.308435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.308435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.748245 (E_RNA) where: Base-Base interactions energy: -441.975 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.009 local terms energy: -163.764125 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -604.593040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.593040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.852504 (E_RNA) where: Base-Base interactions energy: -447.588 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.000 local terms energy: -157.263816 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -49.505 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: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -595.646592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.646592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.124129 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -169.206 Base-Backbone interact. energy: 0.765 local terms energy: -155.564014 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -593.822577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.822577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.059510 (E_RNA) where: Base-Base interactions energy: -444.719 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.003 local terms energy: -149.337482 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.001 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: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -574.588972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.261793 (E_RNA) where: Base-Base interactions energy: -434.246 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.002 local terms energy: -141.013563 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -573.049175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.049175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.281267 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.242 local terms energy: -138.112780 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -48.275 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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -511.124762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.124762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.838297 (E_RNA) where: Base-Base interactions energy: -379.994 where: short stacking energy: -139.171 Base-Backbone interact. energy: -0.115 local terms energy: -131.729228 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -35.685 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: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -632.958926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.958926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.132180 (E_RNA) where: Base-Base interactions energy: -471.759 where: short stacking energy: -181.911 Base-Backbone interact. energy: -0.001 local terms energy: -161.371924 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -627.897157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.897157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.118000 (E_RNA) where: Base-Base interactions energy: -453.456 where: short stacking energy: -175.344 Base-Backbone interact. energy: -0.001 local terms energy: -174.660951 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -51.335 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -612.857190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.857190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.410561 (E_RNA) where: Base-Base interactions energy: -453.885 where: short stacking energy: -174.529 Base-Backbone interact. energy: -0.001 local terms energy: -159.525295 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -48.911 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: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -607.166998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.166998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.421956 (E_RNA) where: Base-Base interactions energy: -448.846 where: short stacking energy: -175.295 Base-Backbone interact. energy: -0.189 local terms energy: -158.387702 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.111 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: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -594.911020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.911020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.076781 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.122 local terms energy: -155.066108 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.266 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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -581.624132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.624132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.849776 (E_RNA) where: Base-Base interactions energy: -442.883 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.157 local terms energy: -138.809856 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -46.348 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: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -587.684026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017340 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.001 local terms energy: -147.356314 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -50.154 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: 325 Temperature: 1.250000 Total energy: -581.999186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.858474 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.487 local terms energy: -159.065946 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -572.217094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.217094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.613571 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.415 local terms energy: -147.768248 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.579 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -517.930774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.930774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.542675 (E_RNA) where: Base-Base interactions energy: -382.717 where: short stacking energy: -143.272 Base-Backbone interact. energy: 1.171 local terms energy: -138.004330 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -628.671186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.671186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.914795 (E_RNA) where: Base-Base interactions energy: -467.806 where: short stacking energy: -178.393 Base-Backbone interact. energy: -0.239 local terms energy: -160.870298 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -618.327518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.327518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.484481 (E_RNA) where: Base-Base interactions energy: -450.131 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.000 local terms energy: -168.353566 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -613.104647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.104647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.126923 (E_RNA) where: Base-Base interactions energy: -447.534 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.000 local terms energy: -165.592304 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -49.396 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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -604.142587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.142587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.400073 (E_RNA) where: Base-Base interactions energy: -452.960 where: short stacking energy: -177.218 Base-Backbone interact. energy: -0.001 local terms energy: -151.720975 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -605.523146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.523146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.705339 (E_RNA) where: Base-Base interactions energy: -451.938 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.007 local terms energy: -153.759940 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -50.390 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: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -591.991568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.991568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.360133 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.289 local terms energy: -156.221725 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -590.443750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.726656 (E_RNA) where: Base-Base interactions energy: -431.077 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.160 local terms energy: -159.913996 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -577.194584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.194584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.410031 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.889 local terms energy: -146.800077 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -582.422902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.422902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819184 (E_RNA) where: Base-Base interactions energy: -431.974 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.124 local terms energy: -150.721155 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.697 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -503.370923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.370923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.749187 (E_RNA) where: Base-Base interactions energy: -392.738 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.098 local terms energy: -111.912508 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -631.638004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.638004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.726130 (E_RNA) where: Base-Base interactions energy: -461.661 where: short stacking energy: -175.432 Base-Backbone interact. energy: -0.000 local terms energy: -170.404044 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -620.875865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.875865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.946728 (E_RNA) where: Base-Base interactions energy: -463.370 where: short stacking energy: -178.338 Base-Backbone interact. energy: -0.291 local terms energy: -161.105926 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -610.587310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.997406 (E_RNA) where: Base-Base interactions energy: -458.764 where: short stacking energy: -174.967 Base-Backbone interact. energy: -0.042 local terms energy: -152.191268 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -608.421744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.421744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.792823 (E_RNA) where: Base-Base interactions energy: -452.811 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.009 local terms energy: -155.973116 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -49.458 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: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -592.062699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.062699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.499514 (E_RNA) where: Base-Base interactions energy: -441.348 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.043 local terms energy: -153.091747 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -587.117856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.262982 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.006 local terms energy: -149.691243 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -46.759 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -580.237760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.237760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.489333 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.340 local terms energy: -151.524453 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -574.577232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.577232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.957525 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.008 local terms energy: -142.500745 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -49.402 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -572.628252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.058318 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.005 local terms energy: -142.061716 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -48.298 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: 327 Temperature: 1.350000 Total energy: -487.572644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.572644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.018377 (E_RNA) where: Base-Base interactions energy: -348.412 where: short stacking energy: -132.624 Base-Backbone interact. energy: 3.394 local terms energy: -146.000315 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -626.034315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.034315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.312335 (E_RNA) where: Base-Base interactions energy: -463.181 where: short stacking energy: -177.807 Base-Backbone interact. energy: -0.000 local terms energy: -163.304827 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.278 (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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -618.395492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.395492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.696351 (E_RNA) where: Base-Base interactions energy: -459.919 where: short stacking energy: -181.016 Base-Backbone interact. energy: -0.291 local terms energy: -161.653631 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -606.564804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970965 (E_RNA) where: Base-Base interactions energy: -449.745 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.001 local terms energy: -157.225034 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -608.548982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.548982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.726474 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.007 local terms energy: -161.355101 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -596.134552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.134552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.273127 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.000 local terms energy: -154.193876 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -584.127908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.127908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683772 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.575 local terms energy: -148.531669 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -572.229292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.229292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489345 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.000 local terms energy: -146.262134 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -49.225 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -588.632223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.632223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.767110 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.002 local terms energy: -145.960358 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.136 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: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -577.212765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.212765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.326845 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.004 local terms energy: -132.622028 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -46.789 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -489.779626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.779626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.704013 (E_RNA) where: Base-Base interactions energy: -365.121 where: short stacking energy: -136.925 Base-Backbone interact. energy: 1.015 local terms energy: -127.597664 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -624.871768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.871768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.992238 (E_RNA) where: Base-Base interactions energy: -463.794 where: short stacking energy: -179.988 Base-Backbone interact. energy: -0.002 local terms energy: -161.196379 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -623.173865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.173865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.482918 (E_RNA) where: Base-Base interactions energy: -459.047 where: short stacking energy: -180.359 Base-Backbone interact. energy: -0.285 local terms energy: -164.150899 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -596.546036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.546036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568642 (E_RNA) where: Base-Base interactions energy: -442.511 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.000 local terms energy: -155.205561 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -610.430014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.430014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.730900 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.003 local terms energy: -167.383877 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -48.557 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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -601.446114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.446114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615935 (E_RNA) where: Base-Base interactions energy: -443.971 where: short stacking energy: -171.225 Base-Backbone interact. energy: -0.007 local terms energy: -157.637415 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -51.044 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: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -593.348486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.348486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.622295 (E_RNA) where: Base-Base interactions energy: -445.610 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.004 local terms energy: -148.007423 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -587.675356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.675356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588696 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.002 local terms energy: -151.810222 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -578.182242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695726 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.239 local terms energy: -159.761893 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -555.653377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.653377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.789219 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.288 local terms energy: -137.971950 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -45.177 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: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -490.088405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.088405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.503409 (E_RNA) where: Base-Base interactions energy: -386.492 where: short stacking energy: -137.355 Base-Backbone interact. energy: 2.504 local terms energy: -107.514903 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -613.189338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.189338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.318495 (E_RNA) where: Base-Base interactions energy: -455.928 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.046 local terms energy: -157.344823 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -616.322370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.322370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.451572 (E_RNA) where: Base-Base interactions energy: -457.395 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.281 local terms energy: -159.401677 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -610.474893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.474893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.839368 (E_RNA) where: Base-Base interactions energy: -456.556 where: short stacking energy: -173.676 Base-Backbone interact. energy: -0.004 local terms energy: -154.279245 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -601.085378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.085378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.304175 (E_RNA) where: Base-Base interactions energy: -447.489 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.000 local terms energy: -155.173839 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -604.417275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.417275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.716472 (E_RNA) where: Base-Base interactions energy: -451.217 where: short stacking energy: -173.297 Base-Backbone interact. energy: -0.004 local terms energy: -153.495370 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -583.006103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.006103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.572199 (E_RNA) where: Base-Base interactions energy: -432.523 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.007 local terms energy: -151.041762 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -50.114 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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -582.814480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.814480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930602 (E_RNA) where: Base-Base interactions energy: -441.557 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.003 local terms energy: -141.370650 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.335 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -581.858805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.858805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.487070 (E_RNA) where: Base-Base interactions energy: -428.324 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.042 local terms energy: -154.120719 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -50.122 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: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -489.978422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.978422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.348363 (E_RNA) where: Base-Base interactions energy: -377.106 where: short stacking energy: -140.630 Base-Backbone interact. energy: 0.285 local terms energy: -117.527469 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -559.310699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.310699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.223987 (E_RNA) where: Base-Base interactions energy: -431.214 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.001 local terms energy: -129.008726 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -617.887707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.887707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.287465 (E_RNA) where: Base-Base interactions energy: -456.745 where: short stacking energy: -176.728 Base-Backbone interact. energy: 0.101 local terms energy: -161.643160 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -625.358158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.358158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.486288 (E_RNA) where: Base-Base interactions energy: -461.639 where: short stacking energy: -177.223 Base-Backbone interact. energy: -0.156 local terms energy: -163.691420 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -49.972 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: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -609.904393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.904393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.391957 (E_RNA) where: Base-Base interactions energy: -450.005 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.001 local terms energy: -160.386732 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -51.280 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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -583.466368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.466368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.844971 (E_RNA) where: Base-Base interactions energy: -440.050 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.171 local terms energy: -143.623653 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -589.649632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.965592 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.488 local terms energy: -154.648989 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -589.984550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.984550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.294502 (E_RNA) where: Base-Base interactions energy: -438.013 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.001 local terms energy: -152.281165 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -47.302 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: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -579.911559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.911559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.750610 (E_RNA) where: Base-Base interactions energy: -440.862 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.579 local terms energy: -139.309411 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -575.098649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.824320 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -161.984 Base-Backbone interact. energy: 3.886 local terms energy: -148.330227 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.500 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -488.706156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.706156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.068804 (E_RNA) where: Base-Base interactions energy: -363.905 where: short stacking energy: -127.638 Base-Backbone interact. energy: -0.190 local terms energy: -125.973999 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -35.435 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: 331 Temperature: 1.350000 Total energy: -569.618081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.618081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.351758 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.019 local terms energy: -145.677709 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.488 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: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -627.933424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.933424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.063533 (E_RNA) where: Base-Base interactions energy: -458.318 where: short stacking energy: -176.769 Base-Backbone interact. energy: -0.041 local terms energy: -169.704824 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -52.041 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: 332 Temperature: 0.950000 Total energy: -613.007688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.007688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.376490 (E_RNA) where: Base-Base interactions energy: -455.515 where: short stacking energy: -173.151 Base-Backbone interact. energy: -0.044 local terms energy: -157.817889 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -615.772098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.772098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.030509 (E_RNA) where: Base-Base interactions energy: -461.554 where: short stacking energy: -178.061 Base-Backbone interact. energy: -0.653 local terms energy: -155.400704 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -608.388495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.388495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.654266 (E_RNA) where: Base-Base interactions energy: -454.239 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.172 local terms energy: -154.243216 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -595.777315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204444 (E_RNA) where: Base-Base interactions energy: -446.878 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.123 local terms energy: -149.203817 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -48.748 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: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -594.221991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.221991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.862506 (E_RNA) where: Base-Base interactions energy: -443.682 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.001 local terms energy: -153.275007 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -594.730443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.730443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.835585 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.004 local terms energy: -151.903094 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -47.647 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: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -568.152629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.152629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.634110 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.002 local terms energy: -138.976243 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -44.581 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: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -584.558886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.558886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.873398 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.001 local terms energy: -151.266080 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -50.482 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: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -480.247699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.247699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.278241 (E_RNA) where: Base-Base interactions energy: -366.049 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.005 local terms energy: -116.497647 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -620.830133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.830133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.029517 (E_RNA) where: Base-Base interactions energy: -457.463 where: short stacking energy: -180.264 Base-Backbone interact. energy: -0.000 local terms energy: -165.144793 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -615.295365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.295365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.403153 (E_RNA) where: Base-Base interactions energy: -452.728 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.239 local terms energy: -162.509890 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -609.978693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.978693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.127514 (E_RNA) where: Base-Base interactions energy: -456.082 where: short stacking energy: -177.563 Base-Backbone interact. energy: -0.021 local terms energy: -154.024578 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -599.537468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.537468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824819 (E_RNA) where: Base-Base interactions energy: -442.002 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.002 local terms energy: -157.820035 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -585.844032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.844032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.992881 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.469 local terms energy: -145.408182 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -595.827183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.827183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.989394 (E_RNA) where: Base-Base interactions energy: -439.851 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.046 local terms energy: -156.092813 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -48.205 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: 333 Temperature: 1.200000 Total energy: -589.066591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.066591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522239 (E_RNA) where: Base-Base interactions energy: -448.888 where: short stacking energy: -173.369 Base-Backbone interact. energy: -0.001 local terms energy: -142.119624 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -583.934158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.934158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.832978 (E_RNA) where: Base-Base interactions energy: -437.256 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.575 local terms energy: -147.001166 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.826 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: 333 Temperature: 1.300000 Total energy: -570.621634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.621634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.655351 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.291 local terms energy: -147.573350 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -492.201877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.201877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.258651 (E_RNA) where: Base-Base interactions energy: -357.976 where: short stacking energy: -129.545 Base-Backbone interact. energy: 1.221 local terms energy: -138.858667 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -624.506076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.506076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.867798 (E_RNA) where: Base-Base interactions energy: -463.655 where: short stacking energy: -176.660 Base-Backbone interact. energy: -0.002 local terms energy: -161.494922 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.362 (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: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -619.893307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.893307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.169550 (E_RNA) where: Base-Base interactions energy: -464.663 where: short stacking energy: -176.594 Base-Backbone interact. energy: -0.001 local terms energy: -155.976765 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -615.058664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.058664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.603434 (E_RNA) where: Base-Base interactions energy: -452.002 where: short stacking energy: -173.430 Base-Backbone interact. energy: -0.559 local terms energy: -163.854642 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -605.815027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.815027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.416612 (E_RNA) where: Base-Base interactions energy: -442.697 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.015 local terms energy: -163.703897 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -602.133254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.133254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.384980 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.000 local terms energy: -162.480387 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -578.577483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.577483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.827429 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.870 local terms energy: -134.315615 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -46.928 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -580.099485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.486754 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.312 local terms energy: -154.134256 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -583.542492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.542492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660686 (E_RNA) where: Base-Base interactions energy: -442.330 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.001 local terms energy: -141.330061 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -48.083 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: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -573.441391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.649988 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.042 local terms energy: -146.682614 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -48.702 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -477.862818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.862818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.984672 (E_RNA) where: Base-Base interactions energy: -354.109 where: short stacking energy: -133.738 Base-Backbone interact. energy: 0.510 local terms energy: -129.183834 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -623.777041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.777041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.970310 (E_RNA) where: Base-Base interactions energy: -460.682 where: short stacking energy: -179.168 Base-Backbone interact. energy: -0.000 local terms energy: -165.677201 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -617.832460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.832460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.308992 (E_RNA) where: Base-Base interactions energy: -450.944 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.239 local terms energy: -168.698550 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -606.941371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.941371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.484968 (E_RNA) where: Base-Base interactions energy: -448.564 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.006 local terms energy: -159.016346 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.544 (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: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -608.743390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.743390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047548 (E_RNA) where: Base-Base interactions energy: -448.523 where: short stacking energy: -174.372 Base-Backbone interact. energy: -0.747 local terms energy: -159.777224 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -49.872 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: 335 Temperature: 1.100000 Total energy: -606.894587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.588873 (E_RNA) where: Base-Base interactions energy: -450.511 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.157 local terms energy: -156.920804 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -595.980450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.980450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322279 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.035 local terms energy: -160.297272 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -48.838 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: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -578.854236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.854236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.297785 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.294 local terms energy: -142.840332 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -579.479111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.231691 (E_RNA) where: Base-Base interactions energy: -441.941 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.158 local terms energy: -138.132413 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -11.040 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -580.711995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.332390 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.375 local terms energy: -147.033537 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -45.821 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -489.162758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.162758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.244848 (E_RNA) where: Base-Base interactions energy: -374.228 where: short stacking energy: -138.576 Base-Backbone interact. energy: -0.241 local terms energy: -119.775626 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -615.777164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.777164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.882367 (E_RNA) where: Base-Base interactions energy: -454.966 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.001 local terms energy: -160.915185 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -614.140489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.140489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.495281 (E_RNA) where: Base-Base interactions energy: -460.741 where: short stacking energy: -176.501 Base-Backbone interact. energy: -0.001 local terms energy: -153.752625 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -610.840686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.840686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.089228 (E_RNA) where: Base-Base interactions energy: -457.321 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.001 local terms energy: -153.767006 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -604.369545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.369545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.758444 (E_RNA) where: Base-Base interactions energy: -446.335 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.002 local terms energy: -158.421664 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -606.471521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.471521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.757445 (E_RNA) where: Base-Base interactions energy: -448.263 where: short stacking energy: -174.325 Base-Backbone interact. energy: -0.254 local terms energy: -158.240856 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -595.033132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.033132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544394 (E_RNA) where: Base-Base interactions energy: -442.633 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.001 local terms energy: -152.911071 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -586.134343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.134343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508905 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.001 local terms energy: -153.396280 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -578.383082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.383082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.556042 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.002 local terms energy: -145.000638 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -579.981194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568312 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.239 local terms energy: -139.381111 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -488.327687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.327687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.685534 (E_RNA) where: Base-Base interactions energy: -363.639 where: short stacking energy: -130.430 Base-Backbone interact. energy: -0.310 local terms energy: -129.071503 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -634.203438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.203438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.413689 (E_RNA) where: Base-Base interactions energy: -467.543 where: short stacking energy: -178.554 Base-Backbone interact. energy: -0.238 local terms energy: -166.632058 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -51.178 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: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -629.648679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.648679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.920202 (E_RNA) where: Base-Base interactions energy: -463.769 where: short stacking energy: -179.647 Base-Backbone interact. energy: -0.006 local terms energy: -166.144561 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -610.593673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.593673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.730463 (E_RNA) where: Base-Base interactions energy: -451.970 where: short stacking energy: -177.260 Base-Backbone interact. energy: -0.239 local terms energy: -158.574840 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -606.876919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.876919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.062595 (E_RNA) where: Base-Base interactions energy: -455.147 where: short stacking energy: -174.523 Base-Backbone interact. energy: -0.214 local terms energy: -151.701777 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -598.905585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.905585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044943 (E_RNA) where: Base-Base interactions energy: -449.984 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.000 local terms energy: -151.791896 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -594.360053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.360053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554485 (E_RNA) where: Base-Base interactions energy: -446.516 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.002 local terms energy: -148.109272 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -578.012291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.012291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.893145 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.589 local terms energy: -151.849060 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -49.810 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: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -570.882480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.882480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.260721 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.001 local terms energy: -134.247121 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -45.992 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: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -552.949380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188947 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.177 local terms energy: -133.379144 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -45.895 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: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -499.834506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.834506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.043932 (E_RNA) where: Base-Base interactions energy: -376.368 where: short stacking energy: -142.815 Base-Backbone interact. energy: 0.635 local terms energy: -127.610484 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -623.188309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.188309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.667176 (E_RNA) where: Base-Base interactions energy: -452.926 where: short stacking energy: -176.391 Base-Backbone interact. energy: -0.130 local terms energy: -170.611753 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -51.826 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: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -627.476277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.476277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.765123 (E_RNA) where: Base-Base interactions energy: -450.817 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.149 local terms energy: -176.799087 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -51.969 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: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -609.661157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.661157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.291010 (E_RNA) where: Base-Base interactions energy: -453.911 where: short stacking energy: -181.348 Base-Backbone interact. energy: -0.001 local terms energy: -156.379802 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -602.877729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.877729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.076621 (E_RNA) where: Base-Base interactions energy: -451.332 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.122 local terms energy: -152.481235 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -596.804694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.804694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.512116 (E_RNA) where: Base-Base interactions energy: -451.439 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.042 local terms energy: -146.031504 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -601.003334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.003334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.531711 (E_RNA) where: Base-Base interactions energy: -450.709 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.221 local terms energy: -150.601274 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -50.066 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: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -584.412490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.412490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.858156 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.002 local terms energy: -137.864561 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -567.584485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.584485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.944234 (E_RNA) where: Base-Base interactions energy: -426.432 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.253 local terms energy: -141.259458 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.703 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: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -547.007869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.090393 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.002 local terms energy: -123.995967 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -40.627 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -495.951995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.951995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.060081 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.260 local terms energy: -111.989259 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -629.206220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.206220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.805688 (E_RNA) where: Base-Base interactions energy: -460.578 where: short stacking energy: -178.169 Base-Backbone interact. energy: -0.001 local terms energy: -169.226528 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -52.233 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: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -619.323049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.323049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.787747 (E_RNA) where: Base-Base interactions energy: -460.894 where: short stacking energy: -178.644 Base-Backbone interact. energy: -0.001 local terms energy: -158.892828 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -51.120 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -611.586400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.586400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.695548 (E_RNA) where: Base-Base interactions energy: -454.637 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.001 local terms energy: -157.057576 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -609.717039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.717039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.879679 (E_RNA) where: Base-Base interactions energy: -445.159 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.338 local terms energy: -166.134849 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -599.597607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.597607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.977996 (E_RNA) where: Base-Base interactions energy: -439.239 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.005 local terms energy: -160.734477 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -602.242344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.242344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.843812 (E_RNA) where: Base-Base interactions energy: -451.513 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.221 local terms energy: -151.109261 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -50.156 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: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -582.556342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.556342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653685 (E_RNA) where: Base-Base interactions energy: -442.769 where: short stacking energy: -160.599 Base-Backbone interact. energy: 0.186 local terms energy: -140.070560 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -46.246 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -575.231714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502753 (E_RNA) where: Base-Base interactions energy: -436.288 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.001 local terms energy: -139.213721 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -44.753 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -569.321972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.321972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.617936 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.002 local terms energy: -139.231660 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -45.494 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -525.706387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.706387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.386995 (E_RNA) where: Base-Base interactions energy: -392.797 where: short stacking energy: -142.877 Base-Backbone interact. energy: 1.676 local terms energy: -137.708412 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -634.322532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.322532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.425645 (E_RNA) where: Base-Base interactions energy: -469.105 where: short stacking energy: -180.406 Base-Backbone interact. energy: -0.591 local terms energy: -165.293556 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -616.222315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.222315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.349120 (E_RNA) where: Base-Base interactions energy: -457.169 where: short stacking energy: -177.456 Base-Backbone interact. energy: -0.000 local terms energy: -159.179627 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.466 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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -609.594072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.594072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.751633 (E_RNA) where: Base-Base interactions energy: -453.806 where: short stacking energy: -176.325 Base-Backbone interact. energy: -0.043 local terms energy: -155.966407 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -600.351761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.351761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392976 (E_RNA) where: Base-Base interactions energy: -450.123 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.002 local terms energy: -154.686107 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -595.504496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.643883 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.003 local terms energy: -155.853465 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -583.938042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.938042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.074606 (E_RNA) where: Base-Base interactions energy: -441.495 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.001 local terms energy: -142.578059 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -46.040 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -582.693892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.693892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.761693 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.007 local terms energy: -146.222587 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -47.685 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: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -569.226473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.226473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.454347 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.001 local terms energy: -139.886955 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -45.759 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: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -577.488112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813200 (E_RNA) where: Base-Base interactions energy: -435.706 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.001 local terms energy: -142.106511 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -509.139939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.139939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.208257 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -139.843 Base-Backbone interact. energy: 1.723 local terms energy: -112.725981 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -621.969445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.969445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.179226 (E_RNA) where: Base-Base interactions energy: -459.229 where: short stacking energy: -175.442 Base-Backbone interact. energy: -0.125 local terms energy: -162.824317 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.705 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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -610.619424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.619424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.811334 (E_RNA) where: Base-Base interactions energy: -449.735 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.001 local terms energy: -161.627051 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -616.407942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.407942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.913430 (E_RNA) where: Base-Base interactions energy: -461.431 where: short stacking energy: -180.603 Base-Backbone interact. energy: -0.123 local terms energy: -155.359374 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -604.948786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.948786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.033700 (E_RNA) where: Base-Base interactions energy: -444.072 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.007 local terms energy: -160.954818 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -600.321078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736491 (E_RNA) where: Base-Base interactions energy: -448.479 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.290 local terms energy: -153.138331 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -586.850446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041172 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.000 local terms energy: -140.955864 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -576.396995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.396995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.721111 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.008 local terms energy: -142.441310 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -585.101290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.101290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.369454 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.001 local terms energy: -148.809613 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -49.775 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: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -553.803848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.803848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.320823 (E_RNA) where: Base-Base interactions energy: -417.118 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.005 local terms energy: -139.197540 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 2.517 (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: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -490.611894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.611894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.709487 (E_RNA) where: Base-Base interactions energy: -370.456 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.086 local terms energy: -123.167648 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -623.947613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.947613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.200367 (E_RNA) where: Base-Base interactions energy: -462.171 where: short stacking energy: -179.252 Base-Backbone interact. energy: -0.215 local terms energy: -161.814413 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -48.985 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: 342 Temperature: 0.950000 Total energy: -623.392739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.392739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.544832 (E_RNA) where: Base-Base interactions energy: -456.832 where: short stacking energy: -178.409 Base-Backbone interact. energy: -0.001 local terms energy: -166.711887 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.093 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -611.208403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.208403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.297652 (E_RNA) where: Base-Base interactions energy: -454.020 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.001 local terms energy: -157.277047 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -607.679506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.679506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.957296 (E_RNA) where: Base-Base interactions energy: -456.282 where: short stacking energy: -177.239 Base-Backbone interact. energy: -0.001 local terms energy: -151.674862 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -594.072373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.072373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441217 (E_RNA) where: Base-Base interactions energy: -447.198 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.002 local terms energy: -147.241706 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -594.199325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.199325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.802873 (E_RNA) where: Base-Base interactions energy: -443.986 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.161 local terms energy: -150.655958 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.760 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: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -581.382491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.382491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.818747 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -177.399 Base-Backbone interact. energy: 0.359 local terms energy: -146.781957 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -571.239114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.239114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.567076 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.621 local terms energy: -140.768510 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.487 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -500.661683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.661683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.861900 (E_RNA) where: Base-Base interactions energy: -377.789 where: short stacking energy: -140.719 Base-Backbone interact. energy: 1.871 local terms energy: -126.954332 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -560.201274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.201274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.590203 (E_RNA) where: Base-Base interactions energy: -424.945 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.002 local terms energy: -135.642609 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -49.614 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: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -617.661493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.661493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.922793 (E_RNA) where: Base-Base interactions energy: -454.024 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.049 local terms energy: -163.848900 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -618.496642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.496642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.608969 (E_RNA) where: Base-Base interactions energy: -447.491 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.001 local terms energy: -171.116720 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -612.987098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.987098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.055389 (E_RNA) where: Base-Base interactions energy: -456.423 where: short stacking energy: -175.370 Base-Backbone interact. energy: -0.000 local terms energy: -156.631813 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -48.129 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: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -604.889616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.889616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.116441 (E_RNA) where: Base-Base interactions energy: -454.768 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.003 local terms energy: -150.345375 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -593.230218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.230218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.801599 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.006 local terms energy: -159.835826 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -590.879571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.402575 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.192 local terms energy: -159.491556 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -47.216 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: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -576.754466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.754466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.322503 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.126 local terms energy: -143.298864 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -559.119295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.482775 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.005 local terms energy: -136.198468 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -46.781 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -498.057124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.057124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.404730 (E_RNA) where: Base-Base interactions energy: -366.519 where: short stacking energy: -138.287 Base-Backbone interact. energy: 0.055 local terms energy: -134.941588 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -566.063159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.063159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.438160 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.399 local terms energy: -142.402473 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -48.686 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -622.684029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.684029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.946901 (E_RNA) where: Base-Base interactions energy: -457.457 where: short stacking energy: -179.875 Base-Backbone interact. energy: -0.289 local terms energy: -165.402401 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -619.103440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.103440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.274378 (E_RNA) where: Base-Base interactions energy: -456.267 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.001 local terms energy: -163.759764 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -611.850225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.850225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.953806 (E_RNA) where: Base-Base interactions energy: -446.649 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.010 local terms energy: -165.294273 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -608.812934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.812934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.935966 (E_RNA) where: Base-Base interactions energy: -453.657 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.291 local terms energy: -154.987162 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -602.192269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.192269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.460220 (E_RNA) where: Base-Base interactions energy: -445.417 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.001 local terms energy: -157.042394 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -597.753890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.753890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.997437 (E_RNA) where: Base-Base interactions energy: -438.579 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.012 local terms energy: -159.406390 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -571.977143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.977143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.595023 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.004 local terms energy: -142.679017 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -47.961 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: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -569.934549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.934549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.582541 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.001 local terms energy: -144.518069 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -584.761833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.761833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.893059 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.002 local terms energy: -144.737355 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -51.454 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -481.159589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.159589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.968344 (E_RNA) where: Base-Base interactions energy: -367.675 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.220 local terms energy: -122.088168 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -618.435227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.435227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.531307 (E_RNA) where: Base-Base interactions energy: -463.634 where: short stacking energy: -178.042 Base-Backbone interact. energy: -0.001 local terms energy: -156.676420 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -620.712110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.712110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.965082 (E_RNA) where: Base-Base interactions energy: -458.505 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.001 local terms energy: -162.459319 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -607.315606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.315606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.632220 (E_RNA) where: Base-Base interactions energy: -447.083 where: short stacking energy: -172.003 Base-Backbone interact. energy: -0.008 local terms energy: -160.540375 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -605.778493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.778493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.080529 (E_RNA) where: Base-Base interactions energy: -455.394 where: short stacking energy: -176.970 Base-Backbone interact. energy: -0.044 local terms energy: -150.643139 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.514 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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -602.413016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.413016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.709677 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.017 local terms energy: -157.609458 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -596.115699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.384829 (E_RNA) where: Base-Base interactions energy: -445.328 where: short stacking energy: -175.827 Base-Backbone interact. energy: -0.015 local terms energy: -151.042089 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -576.208278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.208278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989638 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.696 local terms energy: -144.862598 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -576.690561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.690561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.337913 (E_RNA) where: Base-Base interactions energy: -435.229 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.000 local terms energy: -142.108811 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -47.938 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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -581.652860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.652860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302851 (E_RNA) where: Base-Base interactions energy: -441.595 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.007 local terms energy: -140.700570 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -50.619 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -470.081814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.081814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.435336 (E_RNA) where: Base-Base interactions energy: -349.635 where: short stacking energy: -118.831 Base-Backbone interact. energy: -0.569 local terms energy: -124.097114 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -626.461700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.461700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.759273 (E_RNA) where: Base-Base interactions energy: -463.621 where: short stacking energy: -178.048 Base-Backbone interact. energy: -0.000 local terms energy: -163.138360 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.191 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -620.181991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.181991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.298231 (E_RNA) where: Base-Base interactions energy: -463.698 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.246 local terms energy: -160.879441 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -613.125925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.125925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.363466 (E_RNA) where: Base-Base interactions energy: -458.365 where: short stacking energy: -178.159 Base-Backbone interact. energy: -0.001 local terms energy: -154.997664 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -49.648 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: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -601.179222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.179222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.613441 (E_RNA) where: Base-Base interactions energy: -448.061 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.122 local terms energy: -153.429876 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -594.609069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.609069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.789602 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.002 local terms energy: -151.570408 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -601.862676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.862676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.593888 (E_RNA) where: Base-Base interactions energy: -445.902 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.001 local terms energy: -156.690827 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -47.648 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: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -593.719851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.719851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170140 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.290 local terms energy: -154.726874 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -49.419 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: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -583.928224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.147950 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.000 local terms energy: -149.028563 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -48.236 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: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -574.429831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.429831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782835 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.000 local terms energy: -140.392403 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.548 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -452.607329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.607329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.161652 (E_RNA) where: Base-Base interactions energy: -343.441 where: short stacking energy: -133.275 Base-Backbone interact. energy: -0.655 local terms energy: -121.065922 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 12.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -626.826737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.826737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.931498 (E_RNA) where: Base-Base interactions energy: -459.701 where: short stacking energy: -177.390 Base-Backbone interact. energy: -0.239 local terms energy: -166.991154 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -609.865475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.865475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.904556 (E_RNA) where: Base-Base interactions energy: -456.581 where: short stacking energy: -173.178 Base-Backbone interact. energy: 0.684 local terms energy: -156.538079 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -614.649078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.649078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.738864 (E_RNA) where: Base-Base interactions energy: -455.371 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.001 local terms energy: -159.914595 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -607.572084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.572084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.250678 (E_RNA) where: Base-Base interactions energy: -449.397 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.126 local terms energy: -158.727690 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -48.926 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: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -586.927205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.927205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.098467 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.208 local terms energy: -154.060239 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -581.326436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.326436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.814528 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.333 local terms energy: -145.618207 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -46.874 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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -590.300791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.300791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.207713 (E_RNA) where: Base-Base interactions energy: -443.175 where: short stacking energy: -173.949 Base-Backbone interact. energy: -0.002 local terms energy: -148.030207 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -47.626 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: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -584.066207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.066207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.864425 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.281 local terms energy: -145.928836 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -49.001 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: 347 Temperature: 1.300000 Total energy: -576.756396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.756396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415599 (E_RNA) where: Base-Base interactions energy: -436.846 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.003 local terms energy: -140.566527 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -476.851617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.851617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.877793 (E_RNA) where: Base-Base interactions energy: -362.540 where: short stacking energy: -125.644 Base-Backbone interact. energy: -0.007 local terms energy: -116.295320 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -627.431550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.431550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.836403 (E_RNA) where: Base-Base interactions energy: -464.274 where: short stacking energy: -179.385 Base-Backbone interact. energy: -0.001 local terms energy: -164.091476 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -603.857280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.975800 (E_RNA) where: Base-Base interactions energy: -448.817 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.003 local terms energy: -160.288433 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -608.872859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.872859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.622200 (E_RNA) where: Base-Base interactions energy: -451.172 where: short stacking energy: -174.899 Base-Backbone interact. energy: -0.001 local terms energy: -158.790602 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -609.750918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.750918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.404800 (E_RNA) where: Base-Base interactions energy: -447.385 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.004 local terms energy: -163.015057 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -589.815270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.815270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.130907 (E_RNA) where: Base-Base interactions energy: -432.931 where: short stacking energy: -171.657 Base-Backbone interact. energy: -0.209 local terms energy: -156.990312 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -587.749837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.749837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.876011 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -170.136 Base-Backbone interact. energy: 1.241 local terms energy: -150.480871 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -51.350 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: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -590.687191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.687191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.984886 (E_RNA) where: Base-Base interactions energy: -445.420 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.001 local terms energy: -145.564412 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -49.731 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: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -579.247913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.247913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.843514 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.001 local terms energy: -144.418242 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -49.642 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -560.197306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.789294 (E_RNA) where: Base-Base interactions energy: -420.124 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.026 local terms energy: -140.639453 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -495.281136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.281136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.893250 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.281 local terms energy: -138.019365 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -625.043225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.043225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.227236 (E_RNA) where: Base-Base interactions energy: -461.950 where: short stacking energy: -180.239 Base-Backbone interact. energy: -0.009 local terms energy: -163.268708 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -613.944031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.944031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.172632 (E_RNA) where: Base-Base interactions energy: -457.260 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.002 local terms energy: -158.964886 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -603.477619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.477619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.597970 (E_RNA) where: Base-Base interactions energy: -447.631 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.001 local terms energy: -159.598644 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -596.814147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.814147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.040028 (E_RNA) where: Base-Base interactions energy: -445.402 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.066 local terms energy: -151.984705 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -598.304361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.304361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756656 (E_RNA) where: Base-Base interactions energy: -445.443 where: short stacking energy: -171.545 Base-Backbone interact. energy: 0.969 local terms energy: -154.282968 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -601.863421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.863421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.452900 (E_RNA) where: Base-Base interactions energy: -443.040 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.239 local terms energy: -159.173776 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -580.624463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.624463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.135787 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.029 local terms energy: -152.163168 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -573.380793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.709455 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.043 local terms energy: -136.250937 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -576.387048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.387048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231049 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.576 local terms energy: -136.696355 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -558.190683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.190683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.977768 (E_RNA) where: Base-Base interactions energy: -406.577 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.002 local terms energy: -152.399371 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -622.772662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.772662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.016572 (E_RNA) where: Base-Base interactions energy: -453.951 where: short stacking energy: -173.415 Base-Backbone interact. energy: -0.399 local terms energy: -169.986556 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -613.659224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.659224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.860038 (E_RNA) where: Base-Base interactions energy: -449.888 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.003 local terms energy: -163.968590 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -596.720757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.720757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020012 (E_RNA) where: Base-Base interactions energy: -453.072 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.005 local terms energy: -144.119693 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -591.713367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.906668 (E_RNA) where: Base-Base interactions energy: -444.669 where: short stacking energy: -176.682 Base-Backbone interact. energy: -0.001 local terms energy: -148.895932 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -608.736373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.736373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.252859 (E_RNA) where: Base-Base interactions energy: -451.098 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.003 local terms energy: -158.151617 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -590.818369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.818369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.210242 (E_RNA) where: Base-Base interactions energy: -447.564 where: short stacking energy: -174.427 Base-Backbone interact. energy: -0.002 local terms energy: -143.644202 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -590.491064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779548 (E_RNA) where: Base-Base interactions energy: -454.066 where: short stacking energy: -175.077 Base-Backbone interact. energy: -0.124 local terms energy: -136.588953 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -49.078 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: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -572.720310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.720310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.574392 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.011 local terms energy: -137.675662 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -567.678031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.678031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.906357 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.041 local terms energy: -143.671798 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -47.165 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: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -569.114211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.114211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.542765 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.001 local terms energy: -145.684501 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -50.374 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -631.294774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.294774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.394426 (E_RNA) where: Base-Base interactions energy: -462.812 where: short stacking energy: -176.747 Base-Backbone interact. energy: -0.122 local terms energy: -169.893452 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -615.783096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.783096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.068482 (E_RNA) where: Base-Base interactions energy: -456.277 where: short stacking energy: -174.347 Base-Backbone interact. energy: -0.009 local terms energy: -159.781958 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.597 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: 351 Temperature: 1.000000 Total energy: -608.941975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.941975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.263868 (E_RNA) where: Base-Base interactions energy: -446.591 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.122 local terms energy: -162.607920 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -614.406126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.406126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.560519 (E_RNA) where: Base-Base interactions energy: -459.713 where: short stacking energy: -175.336 Base-Backbone interact. energy: -0.170 local terms energy: -154.677132 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.215 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: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -594.142364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.142364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.194519 (E_RNA) where: Base-Base interactions energy: -449.071 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.000 local terms energy: -146.593720 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -598.649145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.649145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.342801 (E_RNA) where: Base-Base interactions energy: -451.326 where: short stacking energy: -174.133 Base-Backbone interact. energy: -0.000 local terms energy: -148.255597 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -585.902555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.902555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216131 (E_RNA) where: Base-Base interactions energy: -444.256 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.240 local terms energy: -141.720258 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -45.778 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: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -570.096020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.096020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.467815 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.002 local terms energy: -139.171086 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.726 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -569.436292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.436292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.830963 (E_RNA) where: Base-Base interactions energy: -439.724 where: short stacking energy: -172.507 Base-Backbone interact. energy: -0.045 local terms energy: -130.061678 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -47.946 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: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -581.729481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.729481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.295899 (E_RNA) where: Base-Base interactions energy: -433.308 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.050 local terms energy: -148.938004 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -50.267 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -625.037159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.037159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.786567 (E_RNA) where: Base-Base interactions energy: -462.702 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.003 local terms energy: -163.081735 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.341 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -631.205730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.205730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.305644 (E_RNA) where: Base-Base interactions energy: -459.400 where: short stacking energy: -177.955 Base-Backbone interact. energy: -0.005 local terms energy: -172.978418 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -622.005210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.005210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.136783 (E_RNA) where: Base-Base interactions energy: -463.483 where: short stacking energy: -176.348 Base-Backbone interact. energy: -0.004 local terms energy: -159.311133 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -613.918573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.918573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.298496 (E_RNA) where: Base-Base interactions energy: -453.142 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.241 local terms energy: -160.915927 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -51.540 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: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -595.354373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.354373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.783386 (E_RNA) where: Base-Base interactions energy: -440.946 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.698 local terms energy: -154.139684 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -590.716238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.716238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092756 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.001 local terms energy: -155.616312 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -585.514176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.514176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.046127 (E_RNA) where: Base-Base interactions energy: -436.671 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.085 local terms energy: -149.289987 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -46.939 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: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -579.235326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.235326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.595470 (E_RNA) where: Base-Base interactions energy: -438.057 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.008 local terms energy: -141.529601 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -46.153 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -571.591298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.591298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.186964 (E_RNA) where: Base-Base interactions energy: -433.732 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.003 local terms energy: -138.451815 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -555.938162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.938162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653233 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.243 local terms energy: -132.743258 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -49.178 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -621.971774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.971774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.029373 (E_RNA) where: Base-Base interactions energy: -453.923 where: short stacking energy: -179.042 Base-Backbone interact. energy: -0.123 local terms energy: -167.982671 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -50.183 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -616.725036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.725036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.941812 (E_RNA) where: Base-Base interactions energy: -457.899 where: short stacking energy: -177.730 Base-Backbone interact. energy: -0.001 local terms energy: -160.799101 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -617.419470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.419470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.764856 (E_RNA) where: Base-Base interactions energy: -456.272 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.000 local terms energy: -161.492830 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -612.843360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.843360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.946568 (E_RNA) where: Base-Base interactions energy: -458.226 where: short stacking energy: -174.785 Base-Backbone interact. energy: -0.006 local terms energy: -154.714364 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -607.680457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.680457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.965020 (E_RNA) where: Base-Base interactions energy: -451.740 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.458 local terms energy: -155.766999 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -596.335151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.335151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.618695 (E_RNA) where: Base-Base interactions energy: -444.025 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.007 local terms energy: -152.586740 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -49.659 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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -577.739480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.739480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201519 (E_RNA) where: Base-Base interactions energy: -434.501 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.002 local terms energy: -143.698450 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -576.695145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.695145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.365102 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.076 local terms energy: -150.037548 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -568.105781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.435071 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.001 local terms energy: -133.289800 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -44.919 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -544.252271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.252271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.804004 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.642 local terms energy: -134.550678 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -41.729 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -625.825945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.825945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.194821 (E_RNA) where: Base-Base interactions energy: -462.357 where: short stacking energy: -174.962 Base-Backbone interact. energy: -0.156 local terms energy: -163.681822 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -47.422 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: 354 Temperature: 0.950000 Total energy: -625.907323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.907323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.257899 (E_RNA) where: Base-Base interactions energy: -462.777 where: short stacking energy: -178.639 Base-Backbone interact. energy: -0.330 local terms energy: -163.151150 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.772 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -610.507329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.507329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.607346 (E_RNA) where: Base-Base interactions energy: -454.442 where: short stacking energy: -176.436 Base-Backbone interact. energy: -0.575 local terms energy: -155.590706 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -49.831 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: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -604.453327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.453327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.719806 (E_RNA) where: Base-Base interactions energy: -448.246 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.004 local terms energy: -156.469541 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -597.108647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.108647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.265796 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.005 local terms energy: -156.972273 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -597.428853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.428853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.032095 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.457 local terms energy: -158.627632 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.122 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -577.858304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.858304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.049975 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.001 local terms energy: -145.938263 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -581.519151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.519151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.289394 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.002 local terms energy: -151.397985 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -541.894851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.894851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.625890 (E_RNA) where: Base-Base interactions energy: -399.191 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.534 local terms energy: -142.901093 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -48.252 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: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -559.852113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.852113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.102917 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.003 local terms energy: -135.480243 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -48.076 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -620.942725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.942725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.281235 (E_RNA) where: Base-Base interactions energy: -457.586 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.037 local terms energy: -163.658134 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -613.394890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.394890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.706485 (E_RNA) where: Base-Base interactions energy: -453.319 where: short stacking energy: -172.612 Base-Backbone interact. energy: -0.004 local terms energy: -160.383387 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -621.330918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.330918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.481921 (E_RNA) where: Base-Base interactions energy: -465.329 where: short stacking energy: -176.347 Base-Backbone interact. energy: -0.001 local terms energy: -156.151846 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -50.308 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: 355 Temperature: 1.050000 Total energy: -595.960316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.960316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.748699 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.167 local terms energy: -159.905536 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -602.557081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.557081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.750015 (E_RNA) where: Base-Base interactions energy: -446.969 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.002 local terms energy: -155.779072 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -599.706132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.706132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.141033 (E_RNA) where: Base-Base interactions energy: -444.721 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.001 local terms energy: -155.419587 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -588.083448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.168815 (E_RNA) where: Base-Base interactions energy: -434.566 where: short stacking energy: -164.389 Base-Backbone interact. energy: 0.360 local terms energy: -153.962310 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -51.811 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -574.680418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.680418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.325429 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.082 local terms energy: -149.645533 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.470 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: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -572.129028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.844426 (E_RNA) where: Base-Base interactions energy: -418.623 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.005 local terms energy: -156.217129 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.123 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: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -563.338896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.338896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.496787 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.001 local terms energy: -139.170311 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -47.377 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -617.443129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.443129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.794688 (E_RNA) where: Base-Base interactions energy: -453.628 where: short stacking energy: -175.776 Base-Backbone interact. energy: -0.041 local terms energy: -165.232565 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -628.336465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.336465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.595967 (E_RNA) where: Base-Base interactions energy: -465.078 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.122 local terms energy: -163.396027 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -617.788833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.788833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.055657 (E_RNA) where: Base-Base interactions energy: -458.805 where: short stacking energy: -181.122 Base-Backbone interact. energy: -0.001 local terms energy: -159.383091 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -598.757911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.757911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.880719 (E_RNA) where: Base-Base interactions energy: -448.708 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.002 local terms energy: -150.170827 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -611.247591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.247591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.284556 (E_RNA) where: Base-Base interactions energy: -456.212 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.002 local terms energy: -155.712421 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -592.387362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.387362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.778642 (E_RNA) where: Base-Base interactions energy: -441.025 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.004 local terms energy: -151.750025 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.465 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: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -583.866494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602901 (E_RNA) where: Base-Base interactions energy: -443.321 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.002 local terms energy: -141.279565 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -573.363706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.808490 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.623 local terms energy: -146.616102 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -570.655868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.655868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439203 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.003 local terms energy: -139.325638 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -50.566 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: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -565.918228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.918228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.124575 (E_RNA) where: Base-Base interactions energy: -429.696 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.214 local terms energy: -137.525554 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -619.767423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.767423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.894233 (E_RNA) where: Base-Base interactions energy: -463.740 where: short stacking energy: -178.877 Base-Backbone interact. energy: -0.000 local terms energy: -156.154083 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -626.185037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.185037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.314246 (E_RNA) where: Base-Base interactions energy: -463.843 where: short stacking energy: -176.368 Base-Backbone interact. energy: -0.001 local terms energy: -163.539423 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -613.208163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.208163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.760984 (E_RNA) where: Base-Base interactions energy: -454.893 where: short stacking energy: -176.622 Base-Backbone interact. energy: -0.041 local terms energy: -158.826503 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -47.853 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: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -595.725882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.725882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.449642 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.002 local terms energy: -155.070137 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -602.066010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.066010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.535584 (E_RNA) where: Base-Base interactions energy: -449.575 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.001 local terms energy: -152.959480 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -48.562 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: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -593.111420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.111420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337830 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -166.065 Base-Backbone interact. energy: 1.627 local terms energy: -164.045014 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -50.652 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: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -583.782095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.505061 (E_RNA) where: Base-Base interactions energy: -441.807 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.281 local terms energy: -142.417983 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -577.466737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.466737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061801 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.362 local terms energy: -140.478651 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -48.824 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -570.265479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.265479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977502 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.079 local terms energy: -145.044473 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -547.967990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.967990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.256476 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.002 local terms energy: -131.645784 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -48.065 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: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -629.599818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.599818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.152257 (E_RNA) where: Base-Base interactions energy: -466.578 where: short stacking energy: -178.884 Base-Backbone interact. energy: -0.000 local terms energy: -163.631756 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -626.061489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.061489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.381429 (E_RNA) where: Base-Base interactions energy: -458.849 where: short stacking energy: -177.674 Base-Backbone interact. energy: -0.002 local terms energy: -168.153534 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -620.435104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.435104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.805021 (E_RNA) where: Base-Base interactions energy: -451.924 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.002 local terms energy: -168.879445 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -51.277 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -595.274746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.274746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.697006 (E_RNA) where: Base-Base interactions energy: -450.310 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.033 local terms energy: -145.354151 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -45.986 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: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -601.191370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.191370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.297803 (E_RNA) where: Base-Base interactions energy: -446.233 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.002 local terms energy: -155.063122 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -585.154216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.154216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.468825 (E_RNA) where: Base-Base interactions energy: -443.147 where: short stacking energy: -167.799 Base-Backbone interact. energy: 0.705 local terms energy: -143.027112 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -46.984 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: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -592.093091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.559603 (E_RNA) where: Base-Base interactions energy: -437.605 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.001 local terms energy: -154.954166 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -48.470 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: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -575.802523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898075 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.001 local terms energy: -144.561105 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -48.898 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: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -569.335806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.335806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.703850 (E_RNA) where: Base-Base interactions energy: -427.935 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.019 local terms energy: -141.750410 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.239 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -561.300337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.462261 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.004 local terms energy: -126.737000 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -46.821 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -624.192349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.192349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.713835 (E_RNA) where: Base-Base interactions energy: -459.174 where: short stacking energy: -180.014 Base-Backbone interact. energy: -0.001 local terms energy: -165.538945 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.987 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: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -630.766763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.766763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.054525 (E_RNA) where: Base-Base interactions energy: -459.530 where: short stacking energy: -178.043 Base-Backbone interact. energy: -0.000 local terms energy: -171.523835 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -615.195111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.195111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.287966 (E_RNA) where: Base-Base interactions energy: -452.906 where: short stacking energy: -177.430 Base-Backbone interact. energy: -0.574 local terms energy: -161.952877 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -606.133933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.133933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.392992 (E_RNA) where: Base-Base interactions energy: -448.910 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.000 local terms energy: -157.483131 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -589.754359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.754359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.843478 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.001 local terms energy: -149.587962 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -598.701208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.701208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.802012 (E_RNA) where: Base-Base interactions energy: -447.582 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.332 local terms energy: -150.887802 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -47.514 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: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -574.323050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.799471 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.591 local terms energy: -148.990794 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -49.845 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: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -580.911562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.911562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.970463 (E_RNA) where: Base-Base interactions energy: -437.037 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.001 local terms energy: -143.932013 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -48.555 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: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -574.353262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.353262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.832291 (E_RNA) where: Base-Base interactions energy: -429.254 where: short stacking energy: -164.500 Base-Backbone interact. energy: 0.545 local terms energy: -146.123293 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -47.196 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -551.140511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.140511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.587907 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.148 local terms energy: -139.413631 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -629.796407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.796407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.275224 (E_RNA) where: Base-Base interactions energy: -462.504 where: short stacking energy: -181.349 Base-Backbone interact. energy: -0.003 local terms energy: -167.768273 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -51.526 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: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -619.706249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.706249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.790469 (E_RNA) where: Base-Base interactions energy: -454.393 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.000 local terms energy: -165.572490 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.084 (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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -613.888439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.888439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.156614 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.041 local terms energy: -172.582400 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -612.383195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.383195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.723989 (E_RNA) where: Base-Base interactions energy: -452.008 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.000 local terms energy: -160.715795 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -615.101092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.101092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.763636 (E_RNA) where: Base-Base interactions energy: -454.892 where: short stacking energy: -176.094 Base-Backbone interact. energy: -0.002 local terms energy: -160.869048 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -50.225 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -599.834436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.834436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.099444 (E_RNA) where: Base-Base interactions energy: -452.125 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.001 local terms energy: -147.973687 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -46.905 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: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -591.121318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.636327 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.412 local terms energy: -152.374283 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -578.891721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.891721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.091106 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.254 local terms energy: -146.025959 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -578.726177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.726177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.571951 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.042 local terms energy: -150.803764 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -565.313710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.313710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.736419 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.124 local terms energy: -137.934692 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -626.203664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.203664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.451382 (E_RNA) where: Base-Base interactions energy: -459.252 where: short stacking energy: -176.852 Base-Backbone interact. energy: -0.123 local terms energy: -167.075485 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -622.382170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.382170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.708029 (E_RNA) where: Base-Base interactions energy: -467.321 where: short stacking energy: -174.816 Base-Backbone interact. energy: -0.001 local terms energy: -155.508514 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -609.803581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.803581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.966491 (E_RNA) where: Base-Base interactions energy: -454.883 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.041 local terms energy: -155.042555 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -604.874845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.874845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.134687 (E_RNA) where: Base-Base interactions energy: -447.985 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.030 local terms energy: -157.119103 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -48.368 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: 361 Temperature: 1.100000 Total energy: -597.424467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.424467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.934218 (E_RNA) where: Base-Base interactions energy: -440.404 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.001 local terms energy: -157.529091 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -599.832472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.832472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.134478 (E_RNA) where: Base-Base interactions energy: -450.184 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.124 local terms energy: -149.825838 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.906 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -575.801947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.801947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433875 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.002 local terms energy: -150.140600 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -570.583021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.583021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190091 (E_RNA) where: Base-Base interactions energy: -421.458 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.430 local terms energy: -149.301686 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -48.511 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -554.184199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.184199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.016439 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -160.866 Base-Backbone interact. energy: 0.868 local terms energy: -125.456687 where: bonds (distance) C4'-P energy: -6.979 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -46.464 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: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -569.230766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.230766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.528498 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.003 local terms energy: -132.492383 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -625.476237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.476237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.537341 (E_RNA) where: Base-Base interactions energy: -463.830 where: short stacking energy: -176.409 Base-Backbone interact. energy: -0.239 local terms energy: -161.468619 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -51.019 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -623.483425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.483425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.691017 (E_RNA) where: Base-Base interactions energy: -459.351 where: short stacking energy: -181.738 Base-Backbone interact. energy: -0.124 local terms energy: -164.215767 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -610.167213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.167213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.909200 (E_RNA) where: Base-Base interactions energy: -453.343 where: short stacking energy: -175.301 Base-Backbone interact. energy: -0.000 local terms energy: -157.565706 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.237 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: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -608.212134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.212134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.391107 (E_RNA) where: Base-Base interactions energy: -451.739 where: short stacking energy: -177.041 Base-Backbone interact. energy: -0.004 local terms energy: -156.873170 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -601.996337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.996337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.165593 (E_RNA) where: Base-Base interactions energy: -456.990 where: short stacking energy: -175.711 Base-Backbone interact. energy: -0.042 local terms energy: -145.133939 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -49.442 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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -592.753973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.753973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.143970 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.001 local terms energy: -153.756741 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -49.409 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: 362 Temperature: 1.200000 Total energy: -581.910119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.910119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.087540 (E_RNA) where: Base-Base interactions energy: -438.326 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.002 local terms energy: -143.759568 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -566.003874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.003874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.177170 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.004 local terms energy: -135.657722 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -46.876 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: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -565.542001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.542001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.380109 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -167.194 Base-Backbone interact. energy: 0.311 local terms energy: -141.481675 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -551.395183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.395183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.126840 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.413 local terms energy: -139.204304 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -625.568545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.568545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.856265 (E_RNA) where: Base-Base interactions energy: -453.531 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.001 local terms energy: -172.324165 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -615.294490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.294490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.571609 (E_RNA) where: Base-Base interactions energy: -459.734 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.042 local terms energy: -155.795018 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -609.610931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.610931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.002866 (E_RNA) where: Base-Base interactions energy: -447.342 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.000 local terms energy: -162.660891 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -50.325 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: 363 Temperature: 1.050000 Total energy: -611.780900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.780900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.185222 (E_RNA) where: Base-Base interactions energy: -460.496 where: short stacking energy: -177.241 Base-Backbone interact. energy: -0.042 local terms energy: -151.646921 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -606.872746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.872746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.065966 (E_RNA) where: Base-Base interactions energy: -451.625 where: short stacking energy: -175.672 Base-Backbone interact. energy: -0.042 local terms energy: -155.399253 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -596.303916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.303916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.248661 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.000 local terms energy: -161.672949 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -587.321816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.321816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.488962 (E_RNA) where: Base-Base interactions energy: -440.843 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.002 local terms energy: -146.644004 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -48.641 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: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -565.324446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.324446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.774004 (E_RNA) where: Base-Base interactions energy: -430.587 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.002 local terms energy: -135.185240 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -47.476 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: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -550.486632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.486632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.591202 (E_RNA) where: Base-Base interactions energy: -413.015 where: short stacking energy: -151.857 Base-Backbone interact. energy: 2.281 local terms energy: -139.856252 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -44.372 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -559.381326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.381326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.336401 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -161.267 Base-Backbone interact. energy: 1.409 local terms energy: -148.759633 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -620.755685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.755685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.032367 (E_RNA) where: Base-Base interactions energy: -460.812 where: short stacking energy: -178.227 Base-Backbone interact. energy: -0.333 local terms energy: -159.887435 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.919 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -615.326197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.326197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.527928 (E_RNA) where: Base-Base interactions energy: -448.094 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.002 local terms energy: -167.431897 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -623.493036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.493036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.855291 (E_RNA) where: Base-Base interactions energy: -459.156 where: short stacking energy: -177.792 Base-Backbone interact. energy: -0.157 local terms energy: -164.542608 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.706 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: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -606.548020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.816158 (E_RNA) where: Base-Base interactions energy: -449.486 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.238 local terms energy: -157.091302 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -585.251004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.251004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.562905 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.003 local terms energy: -151.244465 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -591.654755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.654755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997310 (E_RNA) where: Base-Base interactions energy: -434.637 where: short stacking energy: -164.339 Base-Backbone interact. energy: 0.248 local terms energy: -157.607749 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -48.292 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: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -570.785165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.785165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.144509 (E_RNA) where: Base-Base interactions energy: -442.428 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.001 local terms energy: -130.318765 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -584.459548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.459548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914902 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.005 local terms energy: -146.502434 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -589.449419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.674324 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.027 local terms energy: -156.207492 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -561.094675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.136347 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.008 local terms energy: -133.593616 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -628.927374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.927374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.958156 (E_RNA) where: Base-Base interactions energy: -462.382 where: short stacking energy: -174.924 Base-Backbone interact. energy: -0.001 local terms energy: -166.575208 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -620.467828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.467828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.688567 (E_RNA) where: Base-Base interactions energy: -453.032 where: short stacking energy: -175.689 Base-Backbone interact. energy: -0.001 local terms energy: -167.655170 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.892 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -612.073148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.073148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.265728 (E_RNA) where: Base-Base interactions energy: -454.164 where: short stacking energy: -178.022 Base-Backbone interact. energy: -0.157 local terms energy: -157.944891 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -608.737605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.737605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.783735 (E_RNA) where: Base-Base interactions energy: -455.985 where: short stacking energy: -175.661 Base-Backbone interact. energy: 0.272 local terms energy: -153.070664 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.824 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: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -597.695352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.695352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990482 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.002 local terms energy: -156.737137 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.828 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: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -596.970617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.970617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.227197 (E_RNA) where: Base-Base interactions energy: -445.983 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.006 local terms energy: -151.238784 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.575 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: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -560.159458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.159458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.818455 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.239 local terms energy: -139.757536 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -588.919934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.919934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437749 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -169.900 Base-Backbone interact. energy: 0.046 local terms energy: -147.812935 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -50.108 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -575.414204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.565338 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.242 local terms energy: -149.260263 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.309 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: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -528.606626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.606626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.435487 (E_RNA) where: Base-Base interactions energy: -400.524 where: short stacking energy: -147.650 Base-Backbone interact. energy: -0.589 local terms energy: -129.322331 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -627.508155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.508155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.924603 (E_RNA) where: Base-Base interactions energy: -463.315 where: short stacking energy: -173.899 Base-Backbone interact. energy: -0.001 local terms energy: -164.608428 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -51.725 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: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -615.578281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.578281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.827515 (E_RNA) where: Base-Base interactions energy: -454.601 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.000 local terms energy: -161.226662 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -612.720164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.720164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.883685 (E_RNA) where: Base-Base interactions energy: -453.002 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.007 local terms energy: -159.874905 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.393 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -611.648099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.648099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.002226 (E_RNA) where: Base-Base interactions energy: -453.391 where: short stacking energy: -173.896 Base-Backbone interact. energy: -0.126 local terms energy: -158.485145 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -595.564554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.564554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.205644 (E_RNA) where: Base-Base interactions energy: -443.462 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.000 local terms energy: -152.742958 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -582.898239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.898239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.340247 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.292 local terms energy: -148.322994 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -576.529332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.812213 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.006 local terms energy: -147.910533 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -566.303975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067324 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -160.364 Base-Backbone interact. energy: 0.372 local terms energy: -146.295748 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -558.643803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.643803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.895153 (E_RNA) where: Base-Base interactions energy: -414.537 where: short stacking energy: -153.137 Base-Backbone interact. energy: 0.258 local terms energy: -144.615759 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -43.232 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -574.052292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.052292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.316009 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.046 local terms energy: -146.316051 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -51.053 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: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -627.604945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.604945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.801752 (E_RNA) where: Base-Base interactions energy: -464.228 where: short stacking energy: -176.627 Base-Backbone interact. energy: -0.000 local terms energy: -163.573511 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.223 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: 367 Temperature: 0.950000 Total energy: -614.457876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.457876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.712748 (E_RNA) where: Base-Base interactions energy: -451.300 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.005 local terms energy: -163.408021 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.306 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: 367 Temperature: 1.000000 Total energy: -613.505642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.505642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.648993 (E_RNA) where: Base-Base interactions energy: -446.320 where: short stacking energy: -176.287 Base-Backbone interact. energy: -0.125 local terms energy: -167.204283 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -47.645 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: 367 Temperature: 1.050000 Total energy: -597.841711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.841711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.913428 (E_RNA) where: Base-Base interactions energy: -446.190 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.006 local terms energy: -151.717449 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -47.980 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -613.199112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.199112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.328454 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.007 local terms energy: -169.824829 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -49.277 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: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -588.515858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.515858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.827014 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.006 local terms energy: -157.106518 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -587.587978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.587978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085636 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.002 local terms energy: -152.420698 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -546.165874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.165874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.465304 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.068 local terms energy: -132.974530 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -42.292 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: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -570.883357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.883357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.596107 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.426 local terms energy: -144.170156 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -559.623686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.623686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104939 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -157.080 Base-Backbone interact. energy: 0.351 local terms energy: -140.884825 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -619.614207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.614207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.012625 (E_RNA) where: Base-Base interactions energy: -458.004 where: short stacking energy: -174.612 Base-Backbone interact. energy: -0.239 local terms energy: -161.769862 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -621.066509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.066509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.112461 (E_RNA) where: Base-Base interactions energy: -460.270 where: short stacking energy: -176.656 Base-Backbone interact. energy: -0.002 local terms energy: -160.839535 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -614.697961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.697961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.910201 (E_RNA) where: Base-Base interactions energy: -460.576 where: short stacking energy: -177.888 Base-Backbone interact. energy: -0.002 local terms energy: -154.333608 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -604.670074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.670074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.944917 (E_RNA) where: Base-Base interactions energy: -450.452 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.075 local terms energy: -154.417602 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -609.912059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.912059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.232582 (E_RNA) where: Base-Base interactions energy: -455.682 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.157 local terms energy: -154.394263 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -47.155 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: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -586.789987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.789987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.855388 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.001 local terms energy: -153.967467 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -47.594 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: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -596.593031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.593031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.738809 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.004 local terms energy: -160.034068 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.240 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: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -557.659829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.659829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.344954 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.017 local terms energy: -139.622534 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -568.049196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.049196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.541714 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.001 local terms energy: -145.651040 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -541.971622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.971622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.751864 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.404 local terms energy: -125.752569 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -46.191 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -624.182861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.182861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.467332 (E_RNA) where: Base-Base interactions energy: -463.687 where: short stacking energy: -177.592 Base-Backbone interact. energy: -0.000 local terms energy: -160.780299 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -621.234101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.234101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.422903 (E_RNA) where: Base-Base interactions energy: -465.899 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.042 local terms energy: -155.737409 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -613.251196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.251196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.520390 (E_RNA) where: Base-Base interactions energy: -454.042 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.216 local terms energy: -159.262711 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -601.000897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.000897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.193635 (E_RNA) where: Base-Base interactions energy: -452.545 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.001 local terms energy: -148.647889 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -49.689 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -599.229148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.229148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.438455 (E_RNA) where: Base-Base interactions energy: -453.926 where: short stacking energy: -173.462 Base-Backbone interact. energy: -0.004 local terms energy: -145.508386 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -47.272 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -582.759720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.759720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.361895 (E_RNA) where: Base-Base interactions energy: -434.998 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.047 local terms energy: -148.316898 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -574.690452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.690452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.835046 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.049 local terms energy: -141.639776 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -48.623 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: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -570.566655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.566655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.199470 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.042 local terms energy: -141.897326 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -46.260 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -530.039702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.039702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.954920 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -153.108 Base-Backbone interact. energy: -1.046 local terms energy: -129.655602 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -536.971974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.971974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.095460 (E_RNA) where: Base-Base interactions energy: -400.490 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.728 local terms energy: -136.877578 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -45.142 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: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -624.917882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.917882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.359183 (E_RNA) where: Base-Base interactions energy: -468.150 where: short stacking energy: -178.550 Base-Backbone interact. energy: -0.001 local terms energy: -158.064311 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -613.457454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.457454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.607926 (E_RNA) where: Base-Base interactions energy: -469.771 where: short stacking energy: -177.899 Base-Backbone interact. energy: -0.001 local terms energy: -143.835909 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -613.739638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.739638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.121846 (E_RNA) where: Base-Base interactions energy: -455.074 where: short stacking energy: -174.961 Base-Backbone interact. energy: -0.042 local terms energy: -159.005937 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -51.028 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -603.567009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.567009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.909310 (E_RNA) where: Base-Base interactions energy: -445.296 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.001 local terms energy: -158.612812 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -584.559627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.559627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.971382 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.277 local terms energy: -149.642389 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -46.931 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: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -597.470072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.470072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.701821 (E_RNA) where: Base-Base interactions energy: -459.170 where: short stacking energy: -176.905 Base-Backbone interact. energy: -0.395 local terms energy: -138.396260 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -590.571014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.571014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.936102 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.001 local terms energy: -153.702514 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -568.971659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.971659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.116521 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.014 local terms energy: -135.690228 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -46.803 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -561.836944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.836944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.065223 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -150.466 Base-Backbone interact. energy: -0.228 local terms energy: -140.227109 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -46.048 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -514.049724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.049724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.960035 (E_RNA) where: Base-Base interactions energy: -391.361 where: short stacking energy: -143.363 Base-Backbone interact. energy: -0.008 local terms energy: -124.997172 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 1.910 (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: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -625.157045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.157045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.341991 (E_RNA) where: Base-Base interactions energy: -458.673 where: short stacking energy: -176.929 Base-Backbone interact. energy: -0.000 local terms energy: -166.669057 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -618.652236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.652236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.324868 (E_RNA) where: Base-Base interactions energy: -460.219 where: short stacking energy: -178.464 Base-Backbone interact. energy: -0.001 local terms energy: -159.105007 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -610.503034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.503034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.141296 (E_RNA) where: Base-Base interactions energy: -452.825 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.000 local terms energy: -158.316060 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -605.324900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.324900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.563705 (E_RNA) where: Base-Base interactions energy: -450.560 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.239 local terms energy: -154.765088 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -49.856 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -582.142308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.142308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383112 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.474 local terms energy: -144.330948 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -48.623 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -598.874896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.874896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.100833 (E_RNA) where: Base-Base interactions energy: -447.893 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.320 local terms energy: -150.887285 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -49.693 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -586.744406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.744406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042352 (E_RNA) where: Base-Base interactions energy: -442.097 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.013 local terms energy: -144.932013 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -50.118 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: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -578.906521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.906521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220609 (E_RNA) where: Base-Base interactions energy: -437.948 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.142 local terms energy: -141.131046 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -562.571160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.961094 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.057 local terms energy: -137.200862 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -46.186 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -536.303144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.303144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.616032 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.207 local terms energy: -125.527025 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -39.206 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: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -636.272299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.272299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.702414 (E_RNA) where: Base-Base interactions energy: -458.758 where: short stacking energy: -177.194 Base-Backbone interact. energy: -0.000 local terms energy: -177.943949 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -51.965 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: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -610.754253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.754253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.984608 (E_RNA) where: Base-Base interactions energy: -455.851 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.042 local terms energy: -155.091688 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -613.945394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.945394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.777169 (E_RNA) where: Base-Base interactions energy: -447.336 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.001 local terms energy: -167.440395 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -605.800035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.800035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.243944 (E_RNA) where: Base-Base interactions energy: -452.709 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.001 local terms energy: -153.533995 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -601.891162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.441423 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -173.022 Base-Backbone interact. energy: -0.005 local terms energy: -156.003888 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -581.898468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.898468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.267424 (E_RNA) where: Base-Base interactions energy: -434.276 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.342 local terms energy: -147.649968 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -585.142904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.142904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.396955 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.010 local terms energy: -153.487407 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.358 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -567.704771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.704771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590965 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.124 local terms energy: -134.804896 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -567.660080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.660080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.876111 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.005 local terms energy: -140.336119 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -45.238 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -528.474545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.474545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.394954 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.116 local terms energy: -127.741877 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -629.978133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.978133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.351974 (E_RNA) where: Base-Base interactions energy: -467.593 where: short stacking energy: -180.466 Base-Backbone interact. energy: -0.046 local terms energy: -162.713429 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -615.147861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.147861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.204282 (E_RNA) where: Base-Base interactions energy: -459.937 where: short stacking energy: -178.662 Base-Backbone interact. energy: -0.172 local terms energy: -155.095243 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.357 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: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -606.107943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.107943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.372717 (E_RNA) where: Base-Base interactions energy: -447.585 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.211 local terms energy: -158.576414 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -610.242077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.242077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.378726 (E_RNA) where: Base-Base interactions energy: -450.377 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.002 local terms energy: -159.999113 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.594 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: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -603.893277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.893277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.155144 (E_RNA) where: Base-Base interactions energy: -440.452 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.003 local terms energy: -163.700656 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -581.571722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103896 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.005 local terms energy: -142.998099 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -47.985 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: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -585.408497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.408497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648572 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.001 local terms energy: -146.587622 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -49.006 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: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -588.644503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.644503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.513048 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.238 local terms energy: -164.711975 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -582.614151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.614151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.830766 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.043 local terms energy: -142.279216 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -49.094 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -528.351194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.351194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.364983 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.369 local terms energy: -123.479045 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -38.937 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: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -625.971516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.971516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.092912 (E_RNA) where: Base-Base interactions energy: -465.492 where: short stacking energy: -176.349 Base-Backbone interact. energy: -0.001 local terms energy: -160.600466 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -627.874030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.874030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.144465 (E_RNA) where: Base-Base interactions energy: -456.083 where: short stacking energy: -178.249 Base-Backbone interact. energy: -0.001 local terms energy: -172.059834 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -605.093354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.093354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138922 (E_RNA) where: Base-Base interactions energy: -453.064 where: short stacking energy: -175.330 Base-Backbone interact. energy: 0.649 local terms energy: -152.723386 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -598.314622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.314622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.767619 (E_RNA) where: Base-Base interactions energy: -448.100 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.123 local terms energy: -150.545141 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -589.704808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.704808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.910777 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.797 local terms energy: -155.348067 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -605.058845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.146613 (E_RNA) where: Base-Base interactions energy: -449.335 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.001 local terms energy: -155.811105 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -584.431900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.431900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.967226 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.124 local terms energy: -151.780404 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -565.230113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.230113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.892353 (E_RNA) where: Base-Base interactions energy: -432.773 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.003 local terms energy: -133.116973 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -47.076 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: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -582.298198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.645422 (E_RNA) where: Base-Base interactions energy: -443.213 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.186 local terms energy: -139.246386 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -50.265 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -512.533369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.533369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.874992 (E_RNA) where: Base-Base interactions energy: -393.323 where: short stacking energy: -145.605 Base-Backbone interact. energy: 1.642 local terms energy: -124.194215 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -619.976320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.976320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.114185 (E_RNA) where: Base-Base interactions energy: -459.388 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.280 local terms energy: -160.445764 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.420 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -619.143823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.143823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.446552 (E_RNA) where: Base-Base interactions energy: -458.902 where: short stacking energy: -178.119 Base-Backbone interact. energy: -0.009 local terms energy: -160.536086 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -52.531 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: 375 Temperature: 1.000000 Total energy: -611.872233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.872233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.044527 (E_RNA) where: Base-Base interactions energy: -454.551 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.281 local terms energy: -157.212666 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -602.576043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.576043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.693082 (E_RNA) where: Base-Base interactions energy: -451.413 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.000 local terms energy: -151.280402 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -592.985039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.985039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.532602 (E_RNA) where: Base-Base interactions energy: -449.207 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.290 local terms energy: -144.036370 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -49.677 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: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -595.951339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.951339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.818021 (E_RNA) where: Base-Base interactions energy: -439.412 where: short stacking energy: -175.749 Base-Backbone interact. energy: -0.001 local terms energy: -157.405397 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -48.276 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -594.972274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.972274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.128819 (E_RNA) where: Base-Base interactions energy: -447.972 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.291 local terms energy: -146.865773 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -46.418 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: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -579.471676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.115618 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.002 local terms energy: -140.890809 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -554.026698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.026698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.530387 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.822 local terms energy: -131.750283 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -500.612995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.612995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.959289 (E_RNA) where: Base-Base interactions energy: -379.012 where: short stacking energy: -142.091 Base-Backbone interact. energy: 2.177 local terms energy: -130.931667 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -617.865452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.865452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.057079 (E_RNA) where: Base-Base interactions energy: -452.410 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.001 local terms energy: -165.645984 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -50.248 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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -613.820583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.820583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.182119 (E_RNA) where: Base-Base interactions energy: -464.767 where: short stacking energy: -176.824 Base-Backbone interact. energy: -0.083 local terms energy: -149.332590 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -617.643240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.643240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.692140 (E_RNA) where: Base-Base interactions energy: -462.155 where: short stacking energy: -180.448 Base-Backbone interact. energy: -0.001 local terms energy: -155.950955 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -593.635788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.635788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.867839 (E_RNA) where: Base-Base interactions energy: -454.081 where: short stacking energy: -171.784 Base-Backbone interact. energy: 0.964 local terms energy: -140.750200 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -594.074082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.074082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.625986 (E_RNA) where: Base-Base interactions energy: -444.430 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.338 local terms energy: -149.857769 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -597.110851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.110851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.491030 (E_RNA) where: Base-Base interactions energy: -446.505 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.038 local terms energy: -150.947807 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.026 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: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -592.728187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.728187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.971820 (E_RNA) where: Base-Base interactions energy: -444.765 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.013 local terms energy: -148.581423 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -572.247030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.247030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.399726 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -149.039 Base-Backbone interact. energy: -0.004 local terms energy: -148.007154 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -45.128 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: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -553.680492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.680492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.810851 (E_RNA) where: Base-Base interactions energy: -417.062 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.609 local terms energy: -136.138948 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -42.630 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -521.853942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.853942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.217929 (E_RNA) where: Base-Base interactions energy: -395.931 where: short stacking energy: -144.288 Base-Backbone interact. energy: 0.250 local terms energy: -128.741514 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 2.364 (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: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -628.054859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.054859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.084824 (E_RNA) where: Base-Base interactions energy: -469.713 where: short stacking energy: -179.588 Base-Backbone interact. energy: -0.000 local terms energy: -158.371091 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -619.074039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.074039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.306485 (E_RNA) where: Base-Base interactions energy: -453.540 where: short stacking energy: -175.041 Base-Backbone interact. energy: -0.000 local terms energy: -165.766299 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -50.200 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: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -624.969945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.969945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.300299 (E_RNA) where: Base-Base interactions energy: -466.678 where: short stacking energy: -183.649 Base-Backbone interact. energy: -0.130 local terms energy: -158.491865 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -604.695626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.695626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.712095 (E_RNA) where: Base-Base interactions energy: -445.129 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.000 local terms energy: -159.583200 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -581.932976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.932976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.314172 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.005 local terms energy: -148.093856 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -44.348 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -594.747078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.747078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.913185 (E_RNA) where: Base-Base interactions energy: -448.739 where: short stacking energy: -175.663 Base-Backbone interact. energy: -0.002 local terms energy: -146.172248 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -579.219170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.219170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.604952 (E_RNA) where: Base-Base interactions energy: -432.289 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.280 local terms energy: -149.329481 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -576.617005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.079390 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.018 local terms energy: -152.073720 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.554 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: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -572.926025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.926025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.536566 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -169.549 Base-Backbone interact. energy: -1.010 local terms energy: -146.013782 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -47.121 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: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -527.078242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.078242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.383287 (E_RNA) where: Base-Base interactions energy: -404.737 where: short stacking energy: -145.800 Base-Backbone interact. energy: 1.323 local terms energy: -124.968754 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -631.780183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.780183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.941328 (E_RNA) where: Base-Base interactions energy: -465.755 where: short stacking energy: -182.642 Base-Backbone interact. energy: -0.042 local terms energy: -166.144276 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -52.715 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: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -616.509488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.509488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.803004 (E_RNA) where: Base-Base interactions energy: -458.241 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.000 local terms energy: -158.561131 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.086 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: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -615.692765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.692765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.324815 (E_RNA) where: Base-Base interactions energy: -456.783 where: short stacking energy: -175.321 Base-Backbone interact. energy: -0.001 local terms energy: -159.541010 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.849 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: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -603.612240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.612240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.769647 (E_RNA) where: Base-Base interactions energy: -457.261 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.234 local terms energy: -146.879613 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -593.421532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760338 (E_RNA) where: Base-Base interactions energy: -447.225 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.160 local terms energy: -146.374717 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -49.297 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: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -582.979756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.979756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460038 (E_RNA) where: Base-Base interactions energy: -436.516 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.003 local terms energy: -147.725867 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -590.210112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.210112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.481472 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.137 local terms energy: -156.266402 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -570.464422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.464422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.847454 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.003 local terms energy: -144.230203 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -46.942 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: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -504.258111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.258111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.138711 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.514 local terms energy: -116.340613 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -37.250 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: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -563.501249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.501249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.117230 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.006 local terms energy: -133.093146 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -48.685 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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -624.389196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.389196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.497597 (E_RNA) where: Base-Base interactions energy: -459.635 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.001 local terms energy: -164.861091 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.776 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: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -618.461541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.461541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.798155 (E_RNA) where: Base-Base interactions energy: -455.011 where: short stacking energy: -173.542 Base-Backbone interact. energy: 0.032 local terms energy: -163.819169 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -49.928 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -608.990683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.990683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.209665 (E_RNA) where: Base-Base interactions energy: -447.223 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.239 local terms energy: -161.884611 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.219 (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: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -605.590777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.590777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.901211 (E_RNA) where: Base-Base interactions energy: -453.443 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.290 local terms energy: -153.469113 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -595.328101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.516526 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.211 local terms energy: -157.688978 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -50.053 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: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -586.969338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.969338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408708 (E_RNA) where: Base-Base interactions energy: -445.883 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.012 local terms energy: -141.513876 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -583.312202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.312202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.017212 (E_RNA) where: Base-Base interactions energy: -443.774 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.212 local terms energy: -140.731897 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -571.242400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.242400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635699 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.001 local terms energy: -141.294086 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -514.811417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.811417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.215679 (E_RNA) where: Base-Base interactions energy: -383.566 where: short stacking energy: -144.604 Base-Backbone interact. energy: 6.490 local terms energy: -141.228292 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -556.007929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.489815 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.126 local terms energy: -129.056791 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -46.137 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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -637.264966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.264966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.353940 (E_RNA) where: Base-Base interactions energy: -468.367 where: short stacking energy: -179.014 Base-Backbone interact. energy: -0.002 local terms energy: -168.985066 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -50.047 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: 380 Temperature: 0.950000 Total energy: -615.127878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.127878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.263510 (E_RNA) where: Base-Base interactions energy: -452.779 where: short stacking energy: -178.629 Base-Backbone interact. energy: -0.126 local terms energy: -162.358236 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -52.201 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: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -607.229210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.229210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.372812 (E_RNA) where: Base-Base interactions energy: -455.649 where: short stacking energy: -176.741 Base-Backbone interact. energy: -0.018 local terms energy: -152.174804 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -618.417447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.417447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.612124 (E_RNA) where: Base-Base interactions energy: -454.751 where: short stacking energy: -177.562 Base-Backbone interact. energy: -0.169 local terms energy: -163.897720 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -598.922294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.922294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.484307 (E_RNA) where: Base-Base interactions energy: -444.276 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.000 local terms energy: -155.207914 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.416 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: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -595.908162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.908162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.096986 (E_RNA) where: Base-Base interactions energy: -446.398 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.124 local terms energy: -149.574263 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -49.855 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: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -576.514545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.514545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935865 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.002 local terms energy: -140.177540 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -574.802594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.802594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.269869 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.280 local terms energy: -148.823669 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -552.689308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.689308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.901574 (E_RNA) where: Base-Base interactions energy: -434.574 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.023 local terms energy: -118.305338 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -46.168 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -518.479715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.479715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.714123 (E_RNA) where: Base-Base interactions energy: -401.027 where: short stacking energy: -152.735 Base-Backbone interact. energy: 0.695 local terms energy: -118.381697 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -39.284 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -628.768826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.768826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.937267 (E_RNA) where: Base-Base interactions energy: -462.297 where: short stacking energy: -180.245 Base-Backbone interact. energy: -0.156 local terms energy: -166.484499 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -621.655375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.655375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.958324 (E_RNA) where: Base-Base interactions energy: -454.130 where: short stacking energy: -175.949 Base-Backbone interact. energy: -0.124 local terms energy: -167.933989 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -615.826131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.826131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.956433 (E_RNA) where: Base-Base interactions energy: -458.462 where: short stacking energy: -175.840 Base-Backbone interact. energy: -0.241 local terms energy: -157.253595 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -52.351 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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -597.941952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183002 (E_RNA) where: Base-Base interactions energy: -444.803 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.007 local terms energy: -153.461578 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -594.394510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.394510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870699 (E_RNA) where: Base-Base interactions energy: -446.937 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.005 local terms energy: -147.929153 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -588.403786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.403786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.927376 (E_RNA) where: Base-Base interactions energy: -446.026 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.322 local terms energy: -142.579475 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -590.956078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.956078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.143073 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.001 local terms energy: -146.725141 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.373 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: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -556.586949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.586949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.305757 (E_RNA) where: Base-Base interactions energy: -429.086 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.022 local terms energy: -128.198103 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -550.509984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.180197 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.368 local terms energy: -136.959651 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -518.223351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.105709 (E_RNA) where: Base-Base interactions energy: -390.848 where: short stacking energy: -141.220 Base-Backbone interact. energy: -0.018 local terms energy: -129.481280 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -623.943928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.943928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.080624 (E_RNA) where: Base-Base interactions energy: -458.678 where: short stacking energy: -175.547 Base-Backbone interact. energy: -0.003 local terms energy: -165.919901 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -619.244300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.244300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.438697 (E_RNA) where: Base-Base interactions energy: -457.600 where: short stacking energy: -176.896 Base-Backbone interact. energy: -0.576 local terms energy: -161.262689 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -618.909293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.909293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.389966 (E_RNA) where: Base-Base interactions energy: -461.833 where: short stacking energy: -178.226 Base-Backbone interact. energy: -0.156 local terms energy: -157.401495 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -593.481713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.248297 (E_RNA) where: Base-Base interactions energy: -451.566 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.043 local terms energy: -142.639328 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -591.904743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.904743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.179554 (E_RNA) where: Base-Base interactions energy: -443.694 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.003 local terms energy: -148.483086 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.670 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -587.798976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.798976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.947155 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.001 local terms energy: -153.613876 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -49.371 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: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -562.388315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.006977 (E_RNA) where: Base-Base interactions energy: -423.244 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.009 local terms energy: -139.754399 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -46.864 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: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -576.321657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.321657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748712 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.042 local terms energy: -143.658939 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -46.892 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: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -559.226627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.226627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.702524 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.001 local terms energy: -129.466996 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -518.466337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.466337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.771184 (E_RNA) where: Base-Base interactions energy: -387.775 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.773 local terms energy: -132.113763 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -627.704199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.704199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.818440 (E_RNA) where: Base-Base interactions energy: -462.620 where: short stacking energy: -179.429 Base-Backbone interact. energy: -0.044 local terms energy: -165.769841 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -623.933816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.933816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.113203 (E_RNA) where: Base-Base interactions energy: -461.857 where: short stacking energy: -181.477 Base-Backbone interact. energy: -0.587 local terms energy: -161.668391 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -612.747247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.747247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.835323 (E_RNA) where: Base-Base interactions energy: -452.203 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.001 local terms energy: -160.631449 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -607.231407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.231407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.421894 (E_RNA) where: Base-Base interactions energy: -453.661 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.004 local terms energy: -153.757629 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -589.403967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.403967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.468655 (E_RNA) where: Base-Base interactions energy: -444.733 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.002 local terms energy: -144.733032 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.141 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: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -594.219992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.219992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.500689 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.002 local terms energy: -152.826554 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -560.484322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.484322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.618399 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.007 local terms energy: -138.063458 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -47.677 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: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -575.681089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.981130 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.024 local terms energy: -144.851426 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -551.031301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.031301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.808960 (E_RNA) where: Base-Base interactions energy: -417.370 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.010 local terms energy: -134.429754 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -46.217 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -508.503294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.503294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.114317 (E_RNA) where: Base-Base interactions energy: -379.952 where: short stacking energy: -151.534 Base-Backbone interact. energy: 0.672 local terms energy: -131.834035 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -620.374951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.374951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.503544 (E_RNA) where: Base-Base interactions energy: -452.603 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.240 local terms energy: -167.660500 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -617.550091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.550091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.673310 (E_RNA) where: Base-Base interactions energy: -457.618 where: short stacking energy: -177.430 Base-Backbone interact. energy: -0.012 local terms energy: -161.025836 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -607.833134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.833134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.187675 (E_RNA) where: Base-Base interactions energy: -444.843 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.001 local terms energy: -163.343365 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -48.633 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -610.279553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.279553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.400645 (E_RNA) where: Base-Base interactions energy: -453.867 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.005 local terms energy: -156.528460 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -597.436229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.436229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.519808 (E_RNA) where: Base-Base interactions energy: -442.825 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.004 local terms energy: -154.690829 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -587.583989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.583989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.119924 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.046 local terms energy: -156.412821 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -48.446 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -558.847591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.847591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.996683 (E_RNA) where: Base-Base interactions energy: -404.665 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.744 local terms energy: -153.587453 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -46.368 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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -578.037681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816138 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.002 local terms energy: -157.686323 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.660 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: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -553.859874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.859874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.254229 (E_RNA) where: Base-Base interactions energy: -426.070 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.010 local terms energy: -128.174448 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -43.908 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -500.279222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.279222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.465181 (E_RNA) where: Base-Base interactions energy: -372.803 where: short stacking energy: -134.554 Base-Backbone interact. energy: -0.825 local terms energy: -127.837443 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -625.670350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.670350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.942521 (E_RNA) where: Base-Base interactions energy: -456.664 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.322 local terms energy: -168.955976 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -50.773 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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -619.694850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.694850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.167578 (E_RNA) where: Base-Base interactions energy: -461.901 where: short stacking energy: -181.536 Base-Backbone interact. energy: -0.293 local terms energy: -157.972953 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -620.278599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.278599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.606178 (E_RNA) where: Base-Base interactions energy: -457.761 where: short stacking energy: -179.798 Base-Backbone interact. energy: -0.000 local terms energy: -162.845060 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -50.559 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: 385 Temperature: 1.050000 Total energy: -609.034395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.034395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.308855 (E_RNA) where: Base-Base interactions energy: -454.910 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.005 local terms energy: -154.393747 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -47.446 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -608.103163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.103163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.408869 (E_RNA) where: Base-Base interactions energy: -451.602 where: short stacking energy: -176.803 Base-Backbone interact. energy: -0.244 local terms energy: -156.562285 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -50.619 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -563.817838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.817838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.167989 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.018 local terms energy: -145.083060 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -591.225728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.225728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.400489 (E_RNA) where: Base-Base interactions energy: -435.768 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.002 local terms energy: -155.990582 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -585.091079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.091079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.169886 (E_RNA) where: Base-Base interactions energy: -442.869 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.007 local terms energy: -142.294037 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -47.479 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: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -563.702696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.702696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.292664 (E_RNA) where: Base-Base interactions energy: -426.988 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.002 local terms energy: -137.429868 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -498.894039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.894039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.281239 (E_RNA) where: Base-Base interactions energy: -374.847 where: short stacking energy: -142.603 Base-Backbone interact. energy: 2.326 local terms energy: -130.760313 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -623.643979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.643979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.239171 (E_RNA) where: Base-Base interactions energy: -458.071 where: short stacking energy: -178.441 Base-Backbone interact. energy: -0.001 local terms energy: -166.167200 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -49.212 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: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -613.306179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.306179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.450538 (E_RNA) where: Base-Base interactions energy: -453.655 where: short stacking energy: -177.479 Base-Backbone interact. energy: -0.045 local terms energy: -159.751066 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -49.975 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: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -615.077806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.077806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.376358 (E_RNA) where: Base-Base interactions energy: -457.126 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.044 local terms energy: -158.206934 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -605.995005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.995005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.202650 (E_RNA) where: Base-Base interactions energy: -450.186 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.239 local terms energy: -155.778039 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -582.176807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.176807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.523184 (E_RNA) where: Base-Base interactions energy: -443.708 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.004 local terms energy: -138.810981 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -45.618 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: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -591.249989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.249989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.728507 (E_RNA) where: Base-Base interactions energy: -448.004 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.005 local terms energy: -143.720160 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -586.095137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.420022 (E_RNA) where: Base-Base interactions energy: -436.216 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.295 local terms energy: -149.909039 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -48.688 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: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -588.837067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.837067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.991948 (E_RNA) where: Base-Base interactions energy: -439.363 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.004 local terms energy: -149.624859 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.188 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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -533.553381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.553381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.308391 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -144.611 Base-Backbone interact. energy: 0.070 local terms energy: -141.807816 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -565.729566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.729566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.487041 (E_RNA) where: Base-Base interactions energy: -416.675 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.002 local terms energy: -149.961002 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.757 (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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -615.563132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.563132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.647066 (E_RNA) where: Base-Base interactions energy: -451.781 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.007 local terms energy: -163.858268 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -618.509445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.509445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.824076 (E_RNA) where: Base-Base interactions energy: -455.365 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.005 local terms energy: -164.352794 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -618.066096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.066096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.433384 (E_RNA) where: Base-Base interactions energy: -459.615 where: short stacking energy: -175.814 Base-Backbone interact. energy: -0.043 local terms energy: -162.527006 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -610.955137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.955137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.014752 (E_RNA) where: Base-Base interactions energy: -448.056 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.293 local terms energy: -162.665431 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -573.648507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.648507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.128093 (E_RNA) where: Base-Base interactions energy: -434.030 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.290 local terms energy: -139.808235 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -46.037 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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -593.619612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.619612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.932008 (E_RNA) where: Base-Base interactions energy: -442.550 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.007 local terms energy: -151.375186 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -48.113 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -577.834350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.237319 (E_RNA) where: Base-Base interactions energy: -426.794 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.002 local terms energy: -151.442211 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -537.056661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.056661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.525819 (E_RNA) where: Base-Base interactions energy: -402.591 where: short stacking energy: -152.796 Base-Backbone interact. energy: 0.788 local terms energy: -135.722870 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -41.032 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: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -573.154689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.154689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.336039 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.003 local terms energy: -137.228981 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -49.034 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: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -582.732086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963521 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -174.850 Base-Backbone interact. energy: -0.001 local terms energy: -141.882670 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -48.506 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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -622.411223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.411223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.706563 (E_RNA) where: Base-Base interactions energy: -455.229 where: short stacking energy: -175.448 Base-Backbone interact. energy: -0.002 local terms energy: -167.475685 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -611.081245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.081245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.269123 (E_RNA) where: Base-Base interactions energy: -458.972 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.978 local terms energy: -151.319073 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -598.264940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.662898 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.015 local terms energy: -159.776211 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -610.340421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.340421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.871624 (E_RNA) where: Base-Base interactions energy: -451.631 where: short stacking energy: -174.543 Base-Backbone interact. energy: -0.001 local terms energy: -159.778296 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -602.295808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.295808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.131320 (E_RNA) where: Base-Base interactions energy: -447.904 where: short stacking energy: -173.451 Base-Backbone interact. energy: -0.312 local terms energy: -154.915368 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -565.556536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.556536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.130187 (E_RNA) where: Base-Base interactions energy: -428.238 where: short stacking energy: -163.658 Base-Backbone interact. energy: 0.441 local terms energy: -138.333849 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -49.066 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: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -582.887372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.887372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.755778 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.440 local terms energy: -163.348196 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -531.021554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.021554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.918775 (E_RNA) where: Base-Base interactions energy: -406.140 where: short stacking energy: -146.171 Base-Backbone interact. energy: 2.825 local terms energy: -128.603779 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -39.108 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: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -572.258469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634882 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.004 local terms energy: -146.673564 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -562.516773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.516773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958335 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.003 local terms energy: -138.349783 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -45.376 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -627.931820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.931820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.017430 (E_RNA) where: Base-Base interactions energy: -465.903 where: short stacking energy: -181.903 Base-Backbone interact. energy: -0.058 local terms energy: -162.055882 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -619.928622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.928622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.235880 (E_RNA) where: Base-Base interactions energy: -459.864 where: short stacking energy: -175.819 Base-Backbone interact. energy: -0.281 local terms energy: -160.090839 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -49.931 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: 389 Temperature: 1.000000 Total energy: -613.331861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.331861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.571108 (E_RNA) where: Base-Base interactions energy: -458.999 where: short stacking energy: -179.473 Base-Backbone interact. energy: -0.023 local terms energy: -154.549403 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.856 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -607.631761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.631761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.763614 (E_RNA) where: Base-Base interactions energy: -452.471 where: short stacking energy: -178.774 Base-Backbone interact. energy: -0.000 local terms energy: -155.292633 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -601.263470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.571155 (E_RNA) where: Base-Base interactions energy: -448.388 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.011 local terms energy: -153.172486 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.463 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -580.163855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.163855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766519 (E_RNA) where: Base-Base interactions energy: -437.418 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.000 local terms energy: -143.348572 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -50.591 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: 389 Temperature: 1.200000 Total energy: -583.340831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.109927 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.004 local terms energy: -154.137699 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -572.773434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.773434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.880569 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.002 local terms energy: -141.813280 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -48.486 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: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -537.737926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.737926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.046037 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -152.407 Base-Backbone interact. energy: 4.743 local terms energy: -136.181100 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -564.016472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.016472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.406639 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.017 local terms energy: -133.917317 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -618.038328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.038328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.456736 (E_RNA) where: Base-Base interactions energy: -453.372 where: short stacking energy: -175.631 Base-Backbone interact. energy: -0.001 local terms energy: -165.083857 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -621.113352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.113352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.218230 (E_RNA) where: Base-Base interactions energy: -459.205 where: short stacking energy: -175.947 Base-Backbone interact. energy: -0.285 local terms energy: -161.728331 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -614.901229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.901229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.216055 (E_RNA) where: Base-Base interactions energy: -463.207 where: short stacking energy: -177.552 Base-Backbone interact. energy: -0.003 local terms energy: -152.006069 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -606.327071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.327071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.625316 (E_RNA) where: Base-Base interactions energy: -448.602 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.001 local terms energy: -158.021785 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -594.211597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.211597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.489176 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.149 local terms energy: -161.176573 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -50.575 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: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -580.724051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.724051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090160 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.000 local terms energy: -148.320288 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -47.568 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -586.421774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.421774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.839935 (E_RNA) where: Base-Base interactions energy: -439.544 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.012 local terms energy: -147.283820 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -587.551527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.551527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.702881 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.002 local terms energy: -148.497056 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.140 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -593.037953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.037953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.339660 (E_RNA) where: Base-Base interactions energy: -433.368 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.003 local terms energy: -159.968627 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -48.796 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: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -525.789144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.789144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.270075 (E_RNA) where: Base-Base interactions energy: -397.524 where: short stacking energy: -152.029 Base-Backbone interact. energy: 0.678 local terms energy: -129.424058 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -621.452040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.452040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.677651 (E_RNA) where: Base-Base interactions energy: -462.813 where: short stacking energy: -175.918 Base-Backbone interact. energy: -0.156 local terms energy: -158.708236 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -615.783746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.783746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.190147 (E_RNA) where: Base-Base interactions energy: -456.853 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.001 local terms energy: -159.336507 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.825 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: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -618.840073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.840073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.179449 (E_RNA) where: Base-Base interactions energy: -458.168 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.283 local terms energy: -160.867046 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.339 (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: 391 Temperature: 1.050000 Total energy: -612.293270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.293270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.680132 (E_RNA) where: Base-Base interactions energy: -449.775 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.001 local terms energy: -162.903736 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -594.444938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.444938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.607853 (E_RNA) where: Base-Base interactions energy: -448.531 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.002 local terms energy: -146.074928 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.507 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -590.512875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.512875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.727598 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.051 local terms energy: -156.362618 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -48.539 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -580.593874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.720105 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.243 local terms energy: -143.598126 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -46.811 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: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -573.456571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.456571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.818647 (E_RNA) where: Base-Base interactions energy: -426.414 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.602 local terms energy: -146.803528 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -47.636 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: 391 Temperature: 1.300000 Total energy: -582.235386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.235386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.545587 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.239 local terms energy: -147.457753 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -509.000269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.000269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.831721 (E_RNA) where: Base-Base interactions energy: -390.345 where: short stacking energy: -147.299 Base-Backbone interact. energy: 1.405 local terms energy: -122.004911 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -630.194881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.194881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.252920 (E_RNA) where: Base-Base interactions energy: -465.924 where: short stacking energy: -176.432 Base-Backbone interact. energy: -0.000 local terms energy: -164.329167 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -51.374 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: 392 Temperature: 0.950000 Total energy: -621.505174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.505174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.901803 (E_RNA) where: Base-Base interactions energy: -457.460 where: short stacking energy: -175.692 Base-Backbone interact. energy: -0.001 local terms energy: -164.440519 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.617 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -627.379207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.379207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.382781 (E_RNA) where: Base-Base interactions energy: -463.892 where: short stacking energy: -178.412 Base-Backbone interact. energy: -0.001 local terms energy: -163.489575 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -601.447061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.447061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.887690 (E_RNA) where: Base-Base interactions energy: -445.301 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.004 local terms energy: -156.583303 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -595.138665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.138665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.475544 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.005 local terms energy: -155.533422 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -49.698 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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -591.023811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.127942 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.000 local terms energy: -152.678511 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -579.089404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.089404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616575 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.275 local terms energy: -139.988191 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -580.299148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.299148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813764 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.014 local terms energy: -151.956400 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.014 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: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -551.445142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.445142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.679675 (E_RNA) where: Base-Base interactions energy: -424.827 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.402 local terms energy: -127.451127 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -500.883120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.883120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.614384 (E_RNA) where: Base-Base interactions energy: -372.254 where: short stacking energy: -136.602 Base-Backbone interact. energy: 0.651 local terms energy: -132.291459 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -629.305571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.305571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.439029 (E_RNA) where: Base-Base interactions energy: -462.230 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.002 local terms energy: -167.207691 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -621.185957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.185957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.559191 (E_RNA) where: Base-Base interactions energy: -454.916 where: short stacking energy: -175.465 Base-Backbone interact. energy: -0.001 local terms energy: -166.642654 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -617.555263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.555263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.846388 (E_RNA) where: Base-Base interactions energy: -456.986 where: short stacking energy: -176.137 Base-Backbone interact. energy: -0.003 local terms energy: -160.856906 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -598.334806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.334806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.524619 (E_RNA) where: Base-Base interactions energy: -451.618 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.001 local terms energy: -148.966385 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -598.014052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.014052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.498771 (E_RNA) where: Base-Base interactions energy: -448.534 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.002 local terms energy: -149.962237 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -582.755680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.755680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.549725 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -174.670 Base-Backbone interact. energy: -0.001 local terms energy: -140.092269 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -575.258338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.982301 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.608 local terms energy: -138.434515 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -581.170802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.170802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.583014 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.000 local terms energy: -144.045401 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -47.147 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -567.569723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.569723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903046 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.001 local terms energy: -146.606852 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -49.319 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -508.228827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.228827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.191345 (E_RNA) where: Base-Base interactions energy: -372.761 where: short stacking energy: -148.582 Base-Backbone interact. energy: 0.066 local terms energy: -138.496906 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -626.103135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.103135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.287524 (E_RNA) where: Base-Base interactions energy: -463.909 where: short stacking energy: -178.931 Base-Backbone interact. energy: -0.001 local terms energy: -162.378316 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -617.498467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.498467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.760944 (E_RNA) where: Base-Base interactions energy: -460.684 where: short stacking energy: -178.464 Base-Backbone interact. energy: -0.000 local terms energy: -157.076335 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -615.427727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.427727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.645071 (E_RNA) where: Base-Base interactions energy: -450.558 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.122 local terms energy: -164.965494 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -598.682599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.682599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738514 (E_RNA) where: Base-Base interactions energy: -446.033 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.239 local terms energy: -152.818084 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -606.605885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.951436 (E_RNA) where: Base-Base interactions energy: -444.234 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.002 local terms energy: -162.715679 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -49.793 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: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -598.482413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.482413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.407455 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.008 local terms energy: -161.421430 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -580.335687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.935233 (E_RNA) where: Base-Base interactions energy: -433.049 where: short stacking energy: -159.760 Base-Backbone interact. energy: 0.043 local terms energy: -147.928838 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.227 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: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -556.149015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.406671 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.005 local terms energy: -134.438881 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -574.789838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.012099 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.004 local terms energy: -146.452187 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -48.044 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -478.428538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.428538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.314812 (E_RNA) where: Base-Base interactions energy: -370.282 where: short stacking energy: -132.470 Base-Backbone interact. energy: -0.476 local terms energy: -109.556090 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 1.886 (S_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: 395 Temperature: 0.900000 Total energy: -627.500133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.500133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.915122 (E_RNA) where: Base-Base interactions energy: -462.081 where: short stacking energy: -178.615 Base-Backbone interact. energy: -0.122 local terms energy: -165.711611 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -628.689226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.689226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.910443 (E_RNA) where: Base-Base interactions energy: -457.052 where: short stacking energy: -173.950 Base-Backbone interact. energy: -0.001 local terms energy: -171.858088 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -50.159 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -605.298115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.298115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.535952 (E_RNA) where: Base-Base interactions energy: -444.786 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.002 local terms energy: -160.748696 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -48.160 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: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -602.851968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.851968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.373179 (E_RNA) where: Base-Base interactions energy: -455.413 where: short stacking energy: -177.635 Base-Backbone interact. energy: -0.164 local terms energy: -148.189827 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -599.948853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.948853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.153377 (E_RNA) where: Base-Base interactions energy: -450.851 where: short stacking energy: -173.765 Base-Backbone interact. energy: -0.519 local terms energy: -148.783685 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -48.281 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: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -589.364249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.741787 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.001 local terms energy: -149.162603 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -48.856 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: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -581.386672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.386672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734742 (E_RNA) where: Base-Base interactions energy: -435.247 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.003 local terms energy: -146.484137 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -46.954 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: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -560.374937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.374937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046785 (E_RNA) where: Base-Base interactions energy: -421.439 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.085 local terms energy: -139.522437 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -565.645917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.645917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.494725 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.123 local terms energy: -154.227273 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -510.582607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.582607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.789142 (E_RNA) where: Base-Base interactions energy: -372.825 where: short stacking energy: -134.301 Base-Backbone interact. energy: -0.023 local terms energy: -139.940630 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -632.280308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.280308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.311793 (E_RNA) where: Base-Base interactions energy: -465.121 where: short stacking energy: -178.227 Base-Backbone interact. energy: -0.000 local terms energy: -167.190860 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -620.414749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.414749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.418099 (E_RNA) where: Base-Base interactions energy: -459.670 where: short stacking energy: -175.716 Base-Backbone interact. energy: -0.123 local terms energy: -160.902370 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -614.624461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.624461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.907471 (E_RNA) where: Base-Base interactions energy: -453.402 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.008 local terms energy: -161.497449 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.924 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -606.657494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.657494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.923674 (E_RNA) where: Base-Base interactions energy: -446.147 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.000 local terms energy: -160.776687 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -598.356080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.356080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.549604 (E_RNA) where: Base-Base interactions energy: -442.318 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.279 local terms energy: -155.952067 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -595.722678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.722678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.084046 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.006 local terms energy: -154.410889 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -581.014655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.014655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.486517 (E_RNA) where: Base-Base interactions energy: -424.878 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.004 local terms energy: -156.605061 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -47.356 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: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -572.926795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.926795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.694317 (E_RNA) where: Base-Base interactions energy: -423.730 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.000 local terms energy: -149.964292 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -566.244630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.244630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.401221 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.786 local terms energy: -140.011072 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -47.495 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: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -498.822651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.822651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.786232 (E_RNA) where: Base-Base interactions energy: -383.005 where: short stacking energy: -147.388 Base-Backbone interact. energy: -0.935 local terms energy: -121.846354 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 6.964 (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: 397 Temperature: 0.900000 Total energy: -629.036778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.036778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.208886 (E_RNA) where: Base-Base interactions energy: -466.530 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.008 local terms energy: -162.671189 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -621.332108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.332108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.522476 (E_RNA) where: Base-Base interactions energy: -458.705 where: short stacking energy: -175.446 Base-Backbone interact. energy: -0.000 local terms energy: -162.817167 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -602.169631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.169631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.318959 (E_RNA) where: Base-Base interactions energy: -452.093 where: short stacking energy: -172.207 Base-Backbone interact. energy: -0.243 local terms energy: -150.956786 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -610.508242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.508242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.864055 (E_RNA) where: Base-Base interactions energy: -459.064 where: short stacking energy: -173.340 Base-Backbone interact. energy: -0.280 local terms energy: -151.520575 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -50.212 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: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -612.285925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.285925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.470098 (E_RNA) where: Base-Base interactions energy: -454.983 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.241 local terms energy: -157.246669 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -588.096489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.096489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.450916 (E_RNA) where: Base-Base interactions energy: -437.211 where: short stacking energy: -175.626 Base-Backbone interact. energy: -0.058 local terms energy: -151.181857 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -585.382304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.382304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815396 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.021 local terms energy: -149.999746 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -47.716 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: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -582.659858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.659858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.126714 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.619 local terms energy: -148.044884 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -565.768215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.768215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.082896 (E_RNA) where: Base-Base interactions energy: -432.483 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.007 local terms energy: -133.592518 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -48.601 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: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -521.769677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.769677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.429511 (E_RNA) where: Base-Base interactions energy: -396.320 where: short stacking energy: -145.548 Base-Backbone interact. energy: 1.799 local terms energy: -127.908542 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -36.490 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: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -635.280808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.280808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.669941 (E_RNA) where: Base-Base interactions energy: -461.117 where: short stacking energy: -179.760 Base-Backbone interact. energy: -0.000 local terms energy: -174.553054 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -618.271304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.271304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.578069 (E_RNA) where: Base-Base interactions energy: -456.174 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.213 local terms energy: -162.191014 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.238 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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -604.948076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.948076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.259611 (E_RNA) where: Base-Base interactions energy: -453.494 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.003 local terms energy: -151.762343 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -601.886301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.886301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.185294 (E_RNA) where: Base-Base interactions energy: -447.794 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.001 local terms energy: -154.696584 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -592.579048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.579048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.882159 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.014 local terms energy: -152.768919 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -597.716562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.716562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.871794 (E_RNA) where: Base-Base interactions energy: -454.394 where: short stacking energy: -178.285 Base-Backbone interact. energy: -0.000 local terms energy: -143.477175 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -48.623 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: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -587.502488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.502488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.634206 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.044 local terms energy: -148.603544 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -49.001 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: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -571.409453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.409453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.953072 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.004 local terms energy: -150.941420 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -49.739 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -515.913784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.913784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.075525 (E_RNA) where: Base-Base interactions energy: -383.819 where: short stacking energy: -139.895 Base-Backbone interact. energy: 1.687 local terms energy: -134.943289 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -40.058 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: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -545.891268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.891268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.239465 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.015 local terms energy: -127.068508 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -46.751 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -633.573457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.573457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.812926 (E_RNA) where: Base-Base interactions energy: -462.008 where: short stacking energy: -176.373 Base-Backbone interact. energy: -0.000 local terms energy: -171.804841 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -623.521220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.521220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.564984 (E_RNA) where: Base-Base interactions energy: -460.626 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.042 local terms energy: -162.897287 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -49.820 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -599.647992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.647992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.668590 (E_RNA) where: Base-Base interactions energy: -448.715 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.001 local terms energy: -150.952207 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -44.855 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: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -595.587840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.587840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871438 (E_RNA) where: Base-Base interactions energy: -447.718 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.007 local terms energy: -148.146105 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -49.475 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: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -601.254460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.254460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788872 (E_RNA) where: Base-Base interactions energy: -447.540 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.148 local terms energy: -154.101067 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -593.392093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.392093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010175 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.002 local terms energy: -152.845396 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -49.055 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: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -589.397363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.397363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.840895 (E_RNA) where: Base-Base interactions energy: -442.300 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.010 local terms energy: -147.531187 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -567.597980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.597980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997079 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.220 local terms energy: -144.018619 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -49.533 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: 399 Temperature: 1.300000 Total energy: -523.352275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.352275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.089906 (E_RNA) where: Base-Base interactions energy: -403.163 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.232 local terms energy: -120.694855 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -41.481 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: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -562.080668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.080668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.551405 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.160 local terms energy: -143.984630 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -46.181 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -630.847055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.847055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.882396 (E_RNA) where: Base-Base interactions energy: -468.342 where: short stacking energy: -175.679 Base-Backbone interact. energy: -0.360 local terms energy: -162.180823 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -622.045316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.045316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.282837 (E_RNA) where: Base-Base interactions energy: -460.578 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.122 local terms energy: -161.582111 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.416 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: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -605.985045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.985045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.505334 (E_RNA) where: Base-Base interactions energy: -456.677 where: short stacking energy: -179.260 Base-Backbone interact. energy: -0.007 local terms energy: -149.821450 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -601.253777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.253777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630864 (E_RNA) where: Base-Base interactions energy: -438.238 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.126 local terms energy: -163.266893 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -48.398 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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -589.307234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.307234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.813219 (E_RNA) where: Base-Base interactions energy: -433.216 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.286 local terms energy: -157.052199 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -587.537402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.537402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834129 (E_RNA) where: Base-Base interactions energy: -443.770 where: short stacking energy: -167.353 Base-Backbone interact. energy: 2.717 local terms energy: -146.781250 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -562.804190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.804190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.165344 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.050 local terms energy: -130.986682 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -43.393 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: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -571.073071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.709174 (E_RNA) where: Base-Base interactions energy: -427.804 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.002 local terms energy: -143.903707 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.080 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: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -545.081340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.081340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.455992 (E_RNA) where: Base-Base interactions energy: -406.445 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.002 local terms energy: -139.009019 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -41.875 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -510.909001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.909001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.891038 (E_RNA) where: Base-Base interactions energy: -388.696 where: short stacking energy: -139.858 Base-Backbone interact. energy: 0.907 local terms energy: -124.102902 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -618.106167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.106167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.268158 (E_RNA) where: Base-Base interactions energy: -456.415 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.298 local terms energy: -161.555644 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -622.902433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.902433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.143654 (E_RNA) where: Base-Base interactions energy: -458.174 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.002 local terms energy: -165.826858 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -607.144645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.144645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.300254 (E_RNA) where: Base-Base interactions energy: -457.873 where: short stacking energy: -174.169 Base-Backbone interact. energy: -0.001 local terms energy: -149.426943 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -49.160 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: 401 Temperature: 1.050000 Total energy: -611.496784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.496784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.702065 (E_RNA) where: Base-Base interactions energy: -454.051 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.001 local terms energy: -157.649922 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -46.799 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: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -587.743495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.743495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.077680 (E_RNA) where: Base-Base interactions energy: -435.755 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.001 local terms energy: -152.321658 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -49.367 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -586.858870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.131023 (E_RNA) where: Base-Base interactions energy: -441.383 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.117 local terms energy: -145.630525 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.471 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: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -569.318821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.318821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.031464 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.059 local terms energy: -151.166600 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -566.603858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.603858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.244093 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -158.665 Base-Backbone interact. energy: 0.340 local terms energy: -146.970295 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -47.061 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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -532.365807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.365807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.649624 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -147.566 Base-Backbone interact. energy: 5.515 local terms energy: -126.555887 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -42.515 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -514.146722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.146722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.236715 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -142.845 Base-Backbone interact. energy: 5.485 local terms energy: -126.462624 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -622.323753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.323753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.661873 (E_RNA) where: Base-Base interactions energy: -460.236 where: short stacking energy: -176.371 Base-Backbone interact. energy: -0.156 local terms energy: -162.269798 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -51.334 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: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -616.095060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.095060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.242774 (E_RNA) where: Base-Base interactions energy: -451.923 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.042 local terms energy: -165.346759 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -615.769978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.769978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.874638 (E_RNA) where: Base-Base interactions energy: -456.913 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.001 local terms energy: -158.960950 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -603.991909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.991909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.521002 (E_RNA) where: Base-Base interactions energy: -450.774 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.002 local terms energy: -153.744622 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -49.300 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: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -596.479102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.479102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.735417 (E_RNA) where: Base-Base interactions energy: -444.170 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.001 local terms energy: -152.564334 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -593.864898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.864898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985289 (E_RNA) where: Base-Base interactions energy: -450.822 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.156 local terms energy: -143.006402 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -50.106 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: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -580.863650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.863650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654144 (E_RNA) where: Base-Base interactions energy: -426.737 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.004 local terms energy: -154.913264 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -50.452 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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -564.457216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.457216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.917916 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -162.317 Base-Backbone interact. energy: 1.674 local terms energy: -143.695418 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -528.896324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.896324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.810897 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -149.226 Base-Backbone interact. energy: 0.780 local terms energy: -134.775475 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 1.915 (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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -532.341074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.341074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.002713 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -140.005 Base-Backbone interact. energy: 1.191 local terms energy: -138.211541 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -41.735 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: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -626.071427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.071427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.259506 (E_RNA) where: Base-Base interactions energy: -463.938 where: short stacking energy: -178.747 Base-Backbone interact. energy: -0.001 local terms energy: -162.356937 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -616.599249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.599249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.782364 (E_RNA) where: Base-Base interactions energy: -461.564 where: short stacking energy: -179.661 Base-Backbone interact. energy: -0.012 local terms energy: -157.559184 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -616.306200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.306200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.452509 (E_RNA) where: Base-Base interactions energy: -463.315 where: short stacking energy: -177.907 Base-Backbone interact. energy: -0.000 local terms energy: -153.580998 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -603.496246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.496246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.996109 (E_RNA) where: Base-Base interactions energy: -448.361 where: short stacking energy: -173.570 Base-Backbone interact. energy: -0.090 local terms energy: -156.290785 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -598.039596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.039596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.237893 (E_RNA) where: Base-Base interactions energy: -445.779 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.123 local terms energy: -152.336183 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.271 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -591.455504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.455504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.704947 (E_RNA) where: Base-Base interactions energy: -442.593 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.042 local terms energy: -149.070294 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.652 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: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -572.424685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.672377 (E_RNA) where: Base-Base interactions energy: -433.402 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.009 local terms energy: -139.260793 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -44.645 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: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -534.410094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.410094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.070974 (E_RNA) where: Base-Base interactions energy: -413.575 where: short stacking energy: -152.035 Base-Backbone interact. energy: 0.635 local terms energy: -122.629732 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -572.206084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.206084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.367200 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.061 local terms energy: -148.185225 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -47.825 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: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -527.747669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.747669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.504487 (E_RNA) where: Base-Base interactions energy: -401.886 where: short stacking energy: -144.296 Base-Backbone interact. energy: -0.062 local terms energy: -127.556608 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -623.497609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.497609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.710564 (E_RNA) where: Base-Base interactions energy: -458.638 where: short stacking energy: -172.448 Base-Backbone interact. energy: -0.000 local terms energy: -165.796283 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -620.594351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.594351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.994397 (E_RNA) where: Base-Base interactions energy: -461.672 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.000 local terms energy: -160.260189 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -614.064012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.064012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.195000 (E_RNA) where: Base-Base interactions energy: -457.290 where: short stacking energy: -178.261 Base-Backbone interact. energy: -0.082 local terms energy: -156.823049 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -597.020917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.020917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.184089 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.019 local terms energy: -155.580217 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -601.875937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.875937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.123247 (E_RNA) where: Base-Base interactions energy: -454.049 where: short stacking energy: -176.498 Base-Backbone interact. energy: -0.083 local terms energy: -147.991302 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -610.862057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.862057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.331773 (E_RNA) where: Base-Base interactions energy: -449.502 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.000 local terms energy: -161.829944 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -543.610975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.610975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.457893 (E_RNA) where: Base-Base interactions energy: -417.116 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.219 local terms energy: -127.122969 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -41.284 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: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -568.317530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.317530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.088409 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.052 local terms energy: -138.883838 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -581.463351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045053 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.027 local terms energy: -149.346159 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -509.385878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.385878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.821200 (E_RNA) where: Base-Base interactions energy: -389.708 where: short stacking energy: -139.445 Base-Backbone interact. energy: 0.326 local terms energy: -123.438920 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -626.228086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.228086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.676269 (E_RNA) where: Base-Base interactions energy: -458.754 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.536 local terms energy: -167.565078 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -621.330561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.330561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.711828 (E_RNA) where: Base-Base interactions energy: -456.087 where: short stacking energy: -176.016 Base-Backbone interact. energy: -0.001 local terms energy: -165.753055 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -610.126553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.126553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.349594 (E_RNA) where: Base-Base interactions energy: -452.284 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.001 local terms energy: -158.848668 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -604.931514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.931514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.022594 (E_RNA) where: Base-Base interactions energy: -453.564 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.238 local terms energy: -151.219729 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -49.287 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -590.277998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.277998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429384 (E_RNA) where: Base-Base interactions energy: -451.059 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.001 local terms energy: -139.369291 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -594.300583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.300583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.572112 (E_RNA) where: Base-Base interactions energy: -454.736 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.001 local terms energy: -139.834452 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -48.621 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: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -553.686004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.686004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.974845 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.596 local terms energy: -125.133836 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -43.312 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -573.544870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.544870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.129141 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.125 local terms energy: -140.991302 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -586.405291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.405291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.695857 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.002 local terms energy: -151.001277 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -514.728809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.728809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.494713 (E_RNA) where: Base-Base interactions energy: -388.955 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.026 local terms energy: -128.513191 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 2.766 (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: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -624.870451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.870451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.344961 (E_RNA) where: Base-Base interactions energy: -460.985 where: short stacking energy: -176.570 Base-Backbone interact. energy: -0.002 local terms energy: -164.358107 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -618.932923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.932923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.610065 (E_RNA) where: Base-Base interactions energy: -459.200 where: short stacking energy: -178.653 Base-Backbone interact. energy: -0.180 local terms energy: -161.396182 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -607.662731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.662731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.977473 (E_RNA) where: Base-Base interactions energy: -449.860 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.001 local terms energy: -159.389954 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -604.922340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.922340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.403318 (E_RNA) where: Base-Base interactions energy: -453.004 where: short stacking energy: -173.541 Base-Backbone interact. energy: -0.001 local terms energy: -152.398236 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -598.024345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.024345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672133 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.001 local terms energy: -160.284983 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -581.236162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.236162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.910879 (E_RNA) where: Base-Base interactions energy: -429.707 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.000 local terms energy: -152.203645 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -591.723100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.723100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.906883 (E_RNA) where: Base-Base interactions energy: -439.590 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.005 local terms energy: -152.311329 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -47.631 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -547.641436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.641436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.596988 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.005 local terms energy: -136.311873 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -574.535391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.535391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271831 (E_RNA) where: Base-Base interactions energy: -428.989 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.001 local terms energy: -146.587233 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -530.694357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.694357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.121426 (E_RNA) where: Base-Base interactions energy: -397.389 where: short stacking energy: -146.581 Base-Backbone interact. energy: 1.732 local terms energy: -137.368708 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -631.860567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.860567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.124997 (E_RNA) where: Base-Base interactions energy: -459.140 where: short stacking energy: -176.901 Base-Backbone interact. energy: -0.131 local terms energy: -172.854412 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -614.694168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.694168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.889568 (E_RNA) where: Base-Base interactions energy: -458.677 where: short stacking energy: -179.074 Base-Backbone interact. energy: -0.000 local terms energy: -156.403807 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -620.419564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.419564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.874689 (E_RNA) where: Base-Base interactions energy: -454.517 where: short stacking energy: -177.711 Base-Backbone interact. energy: -0.127 local terms energy: -167.398417 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -605.081483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.081483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.372747 (E_RNA) where: Base-Base interactions energy: -450.224 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.124 local terms energy: -155.025586 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.357 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -597.416652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.587059 (E_RNA) where: Base-Base interactions energy: -437.904 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.239 local terms energy: -159.444119 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.660 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: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -592.406153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.406153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616021 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.301 local terms energy: -148.728065 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -587.470858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.470858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.653270 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.000 local terms energy: -158.233163 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.316 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: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -567.732656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.732656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.347474 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.002 local terms energy: -149.167730 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -536.146810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.146810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.768160 (E_RNA) where: Base-Base interactions energy: -405.901 where: short stacking energy: -151.660 Base-Backbone interact. energy: 2.180 local terms energy: -133.046588 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -40.754 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -546.823295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.823295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.570453 (E_RNA) where: Base-Base interactions energy: -414.498 where: short stacking energy: -151.955 Base-Backbone interact. energy: 0.896 local terms energy: -133.968724 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -41.504 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: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -625.706723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.706723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.261534 (E_RNA) where: Base-Base interactions energy: -462.312 where: short stacking energy: -181.590 Base-Backbone interact. energy: -0.002 local terms energy: -164.330748 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -623.740294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.740294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.944511 (E_RNA) where: Base-Base interactions energy: -460.205 where: short stacking energy: -177.383 Base-Backbone interact. energy: -0.000 local terms energy: -163.739582 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -613.839717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.839717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.984390 (E_RNA) where: Base-Base interactions energy: -450.559 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.000 local terms energy: -163.425123 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.689 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -607.766007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.766007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.909243 (E_RNA) where: Base-Base interactions energy: -450.869 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.000 local terms energy: -157.039583 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.131 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: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -597.325650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.325650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.866054 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.002 local terms energy: -154.073149 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -590.217048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.217048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.679889 (E_RNA) where: Base-Base interactions energy: -439.983 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.042 local terms energy: -150.654711 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.869 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -587.616011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.616011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.127852 (E_RNA) where: Base-Base interactions energy: -439.667 where: short stacking energy: -168.851 Base-Backbone interact. energy: 0.695 local terms energy: -149.291549 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -569.650615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.155744 (E_RNA) where: Base-Base interactions energy: -426.839 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.122 local terms energy: -143.373328 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -520.019040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.019040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.147598 (E_RNA) where: Base-Base interactions energy: -392.893 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.338 local terms energy: -131.129245 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -524.735264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.735264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.237905 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -150.630 Base-Backbone interact. energy: 0.835 local terms energy: -119.908235 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -38.903 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -622.082305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.082305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.255183 (E_RNA) where: Base-Base interactions energy: -450.189 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.293 local terms energy: -171.773631 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -51.229 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -622.046770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.046770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.425560 (E_RNA) where: Base-Base interactions energy: -457.408 where: short stacking energy: -180.493 Base-Backbone interact. energy: -0.041 local terms energy: -164.976813 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -49.395 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: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -614.813038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.813038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.001449 (E_RNA) where: Base-Base interactions energy: -447.956 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.000 local terms energy: -167.044958 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.943 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: 409 Temperature: 1.050000 Total energy: -602.759137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.759137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.322044 (E_RNA) where: Base-Base interactions energy: -446.192 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.041 local terms energy: -157.088953 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -600.012982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.180885 (E_RNA) where: Base-Base interactions energy: -443.757 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.001 local terms energy: -156.422406 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -593.772092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.772092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.375169 (E_RNA) where: Base-Base interactions energy: -450.001 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.244 local terms energy: -144.953913 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.603 (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: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -589.233146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.233146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.361590 (E_RNA) where: Base-Base interactions energy: -440.635 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.000 local terms energy: -148.726705 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.286 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -586.634362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.136810 (E_RNA) where: Base-Base interactions energy: -438.591 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.123 local terms energy: -148.422388 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -517.948726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.948726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.762782 (E_RNA) where: Base-Base interactions energy: -397.295 where: short stacking energy: -144.212 Base-Backbone interact. energy: -0.071 local terms energy: -124.682214 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -530.235569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.235569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.776986 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.411 local terms energy: -132.098986 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -41.775 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -622.443160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.443160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.806807 (E_RNA) where: Base-Base interactions energy: -451.289 where: short stacking energy: -177.672 Base-Backbone interact. energy: -0.590 local terms energy: -170.928311 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -51.954 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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -626.088112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.088112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.264448 (E_RNA) where: Base-Base interactions energy: -465.746 where: short stacking energy: -179.971 Base-Backbone interact. energy: -0.009 local terms energy: -160.509720 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -47.733 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: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -608.527664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.527664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.359638 (E_RNA) where: Base-Base interactions energy: -449.134 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.157 local terms energy: -160.566852 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -604.394415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.394415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550282 (E_RNA) where: Base-Base interactions energy: -445.244 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.000 local terms energy: -159.305596 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -587.518269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.518269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.299319 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.049 local terms energy: -144.625476 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -590.977461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.595687 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.002 local terms energy: -158.970664 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.258 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: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -596.580123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.580123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.300219 (E_RNA) where: Base-Base interactions energy: -447.987 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.239 local terms energy: -149.074326 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -575.171633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.171633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310933 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.002 local terms energy: -147.617210 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -47.575 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: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -528.719771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.719771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.794482 (E_RNA) where: Base-Base interactions energy: -402.772 where: short stacking energy: -149.766 Base-Backbone interact. energy: -0.012 local terms energy: -127.011331 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -505.464362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.464362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.417162 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.022 local terms energy: -121.502590 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -35.810 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -632.011830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.011830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.156917 (E_RNA) where: Base-Base interactions energy: -460.349 where: short stacking energy: -175.443 Base-Backbone interact. energy: 0.896 local terms energy: -173.286219 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -620.774322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.774322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.193607 (E_RNA) where: Base-Base interactions energy: -453.301 where: short stacking energy: -178.365 Base-Backbone interact. energy: -0.289 local terms energy: -167.603046 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -608.459756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.459756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.662215 (E_RNA) where: Base-Base interactions energy: -456.693 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.169 local terms energy: -151.799855 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -619.900088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.900088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.286210 (E_RNA) where: Base-Base interactions energy: -456.957 where: short stacking energy: -178.118 Base-Backbone interact. energy: -0.212 local terms energy: -163.117899 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.352 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: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -600.424752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.424752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.566346 (E_RNA) where: Base-Base interactions energy: -453.070 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.001 local terms energy: -149.312128 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -594.463091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.463091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565384 (E_RNA) where: Base-Base interactions energy: -451.485 where: short stacking energy: -175.449 Base-Backbone interact. energy: -0.002 local terms energy: -143.079107 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -49.072 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: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -575.118481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.118481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.090646 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.002 local terms energy: -142.134763 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -529.016773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.016773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.392410 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -154.512 Base-Backbone interact. energy: 1.596 local terms energy: -112.278396 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -560.814822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.814822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.189477 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.003 local terms energy: -140.829665 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -45.849 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: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -511.345913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.345913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.015196 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -139.432 Base-Backbone interact. energy: -0.456 local terms energy: -124.490686 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -628.504470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.504470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.795461 (E_RNA) where: Base-Base interactions energy: -453.591 where: short stacking energy: -175.332 Base-Backbone interact. energy: -0.002 local terms energy: -175.297705 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.291 (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: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -613.737330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.737330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.997557 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.238 local terms energy: -173.473501 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -611.231352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.231352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.209709 (E_RNA) where: Base-Base interactions energy: -448.488 where: short stacking energy: -179.560 Base-Backbone interact. energy: -0.246 local terms energy: -163.476240 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -49.331 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: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -599.213989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.213989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.449297 (E_RNA) where: Base-Base interactions energy: -448.251 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.000 local terms energy: -151.197531 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -47.807 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: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -606.250107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.250107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.416108 (E_RNA) where: Base-Base interactions energy: -447.450 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.048 local terms energy: -158.918771 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.962 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: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -593.216007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.216007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732253 (E_RNA) where: Base-Base interactions energy: -444.036 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.157 local terms energy: -150.650446 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -582.983248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.983248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.537903 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.003 local terms energy: -136.285003 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -535.026822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.026822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.640611 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -150.234 Base-Backbone interact. energy: 0.050 local terms energy: -132.428221 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -41.428 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: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -567.233112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.233112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.723937 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.027 local terms energy: -138.507818 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -498.020431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.020431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.067182 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -136.540 Base-Backbone interact. energy: 0.210 local terms energy: -116.838646 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -40.684 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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -635.174570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.174570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.239965 (E_RNA) where: Base-Base interactions energy: -466.408 where: short stacking energy: -180.480 Base-Backbone interact. energy: -0.000 local terms energy: -171.047994 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -618.604160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.604160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.175932 (E_RNA) where: Base-Base interactions energy: -458.328 where: short stacking energy: -172.816 Base-Backbone interact. energy: -0.165 local terms energy: -160.682853 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -49.914 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: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -612.789049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.789049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.196677 (E_RNA) where: Base-Base interactions energy: -453.940 where: short stacking energy: -176.726 Base-Backbone interact. energy: -0.211 local terms energy: -159.045581 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.178 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: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -606.241788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.241788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.570465 (E_RNA) where: Base-Base interactions energy: -458.107 where: short stacking energy: -173.927 Base-Backbone interact. energy: -0.262 local terms energy: -148.201095 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -49.133 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: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -595.123730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.123730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.295303 (E_RNA) where: Base-Base interactions energy: -440.488 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.000 local terms energy: -154.806694 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -592.444783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.744168 (E_RNA) where: Base-Base interactions energy: -437.454 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.005 local terms energy: -155.285090 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -47.818 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: 413 Temperature: 1.200000 Total energy: -590.585335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.585335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.139880 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.002 local terms energy: -148.513005 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -565.178730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.178730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.696687 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.133 local terms energy: -140.775368 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -45.842 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: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -521.723058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.723058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.385137 (E_RNA) where: Base-Base interactions energy: -387.219 where: short stacking energy: -141.281 Base-Backbone interact. energy: -0.049 local terms energy: -137.293960 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -476.319055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.319055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.788140 (E_RNA) where: Base-Base interactions energy: -367.227 where: short stacking energy: -140.126 Base-Backbone interact. energy: -0.078 local terms energy: -111.483871 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -8.435 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -624.233132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.233132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.384096 (E_RNA) where: Base-Base interactions energy: -456.649 where: short stacking energy: -174.756 Base-Backbone interact. energy: -0.445 local terms energy: -167.290469 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -48.046 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -615.691962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.691962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.055830 (E_RNA) where: Base-Base interactions energy: -454.970 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.125 local terms energy: -160.960183 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -617.054927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.054927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.198251 (E_RNA) where: Base-Base interactions energy: -460.160 where: short stacking energy: -177.772 Base-Backbone interact. energy: -0.001 local terms energy: -157.037565 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -52.204 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -603.240554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.240554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.684978 (E_RNA) where: Base-Base interactions energy: -445.617 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.001 local terms energy: -158.066963 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -597.778874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.778874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.082521 (E_RNA) where: Base-Base interactions energy: -447.689 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.006 local terms energy: -150.388277 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -595.964738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.964738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.120644 (E_RNA) where: Base-Base interactions energy: -442.013 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.159 local terms energy: -153.949358 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -588.399563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.399563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829145 (E_RNA) where: Base-Base interactions energy: -446.970 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.002 local terms energy: -141.857152 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -590.805048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.805048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.185771 (E_RNA) where: Base-Base interactions energy: -436.388 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.592 local terms energy: -154.205568 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -50.025 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -523.464215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.464215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.402403 (E_RNA) where: Base-Base interactions energy: -397.922 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.259 local terms energy: -130.032900 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -494.706236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.706236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.072401 (E_RNA) where: Base-Base interactions energy: -384.898 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.178 local terms energy: -110.996559 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -38.123 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: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -630.495508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.495508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.669420 (E_RNA) where: Base-Base interactions energy: -458.047 where: short stacking energy: -172.944 Base-Backbone interact. energy: -0.580 local terms energy: -172.042516 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.039 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -614.494510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.494510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.584635 (E_RNA) where: Base-Base interactions energy: -460.815 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.004 local terms energy: -153.765592 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -609.458137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.458137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.520563 (E_RNA) where: Base-Base interactions energy: -450.641 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.001 local terms energy: -158.878822 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -50.617 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: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -602.891068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.891068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203102 (E_RNA) where: Base-Base interactions energy: -444.764 where: short stacking energy: -173.732 Base-Backbone interact. energy: -0.001 local terms energy: -158.438593 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -597.522857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.522857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.951352 (E_RNA) where: Base-Base interactions energy: -447.123 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.003 local terms energy: -150.825503 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -604.070182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.070182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.619091 (E_RNA) where: Base-Base interactions energy: -447.443 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.001 local terms energy: -157.175378 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -569.138580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.138580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.693447 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.004 local terms energy: -144.307324 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -567.193245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.193245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468756 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.592 local terms energy: -136.368943 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -519.052068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.052068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.218947 (E_RNA) where: Base-Base interactions energy: -403.196 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.054 local terms energy: -117.442799 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -503.918639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.918639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.305405 (E_RNA) where: Base-Base interactions energy: -375.758 where: short stacking energy: -140.185 Base-Backbone interact. energy: -0.009 local terms energy: -131.538188 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -635.459873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.459873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.525381 (E_RNA) where: Base-Base interactions energy: -469.905 where: short stacking energy: -181.453 Base-Backbone interact. energy: -0.000 local terms energy: -165.620179 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -620.606211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.606211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.799582 (E_RNA) where: Base-Base interactions energy: -451.397 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.000 local terms energy: -169.402036 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -605.471863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.471863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.913331 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.004 local terms energy: -161.072590 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -47.270 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: 416 Temperature: 1.050000 Total energy: -602.536732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.536732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.821875 (E_RNA) where: Base-Base interactions energy: -451.386 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.004 local terms energy: -151.431993 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -48.826 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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -604.347629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.347629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.544532 (E_RNA) where: Base-Base interactions energy: -442.863 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.001 local terms energy: -161.680930 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -50.494 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -592.012711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.012711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.703081 (E_RNA) where: Base-Base interactions energy: -439.872 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.045 local terms energy: -152.785931 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -50.427 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: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -577.124995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.124995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.344897 (E_RNA) where: Base-Base interactions energy: -430.289 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.001 local terms energy: -148.610433 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -581.109012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.109012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429639 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.001 local terms energy: -143.887659 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -527.253635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.253635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.698917 (E_RNA) where: Base-Base interactions energy: -397.068 where: short stacking energy: -147.531 Base-Backbone interact. energy: 0.016 local terms energy: -131.646310 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -503.068666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.068666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.985230 (E_RNA) where: Base-Base interactions energy: -386.462 where: short stacking energy: -141.133 Base-Backbone interact. energy: -0.241 local terms energy: -117.282391 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -631.674332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.674332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.843641 (E_RNA) where: Base-Base interactions energy: -459.930 where: short stacking energy: -177.724 Base-Backbone interact. energy: -0.042 local terms energy: -171.871897 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -611.450056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.450056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.584622 (E_RNA) where: Base-Base interactions energy: -449.965 where: short stacking energy: -174.566 Base-Backbone interact. energy: -0.010 local terms energy: -161.610127 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -609.856854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.856854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.007813 (E_RNA) where: Base-Base interactions energy: -454.728 where: short stacking energy: -175.487 Base-Backbone interact. energy: -0.575 local terms energy: -154.704562 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -604.504150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.504150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694521 (E_RNA) where: Base-Base interactions energy: -448.570 where: short stacking energy: -176.941 Base-Backbone interact. energy: -0.001 local terms energy: -156.123959 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -598.254720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170234 (E_RNA) where: Base-Base interactions energy: -442.265 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.002 local terms energy: -156.903255 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -595.503086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.503086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.151227 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -174.474 Base-Backbone interact. energy: -0.001 local terms energy: -153.876516 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.923 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -591.097589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.097589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398871 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -173.424 Base-Backbone interact. energy: -0.239 local terms energy: -147.173537 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -580.857155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358863 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.239 local terms energy: -146.022662 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -514.016918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.016918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.440796 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -144.088 Base-Backbone interact. energy: -0.066 local terms energy: -124.423587 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -502.190701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.190701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.408100 (E_RNA) where: Base-Base interactions energy: -379.071 where: short stacking energy: -145.068 Base-Backbone interact. energy: -0.892 local terms energy: -126.445551 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -625.598314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.598314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.894326 (E_RNA) where: Base-Base interactions energy: -459.090 where: short stacking energy: -174.340 Base-Backbone interact. energy: -0.000 local terms energy: -166.803742 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.421 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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -614.185135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.185135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.466196 (E_RNA) where: Base-Base interactions energy: -458.820 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.001 local terms energy: -155.645656 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -47.850 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: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -626.206722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.206722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.513973 (E_RNA) where: Base-Base interactions energy: -458.390 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.001 local terms energy: -168.156846 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -609.488577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.488577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.652444 (E_RNA) where: Base-Base interactions energy: -451.191 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.009 local terms energy: -158.453085 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.358 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: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -607.198945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.198945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.592793 (E_RNA) where: Base-Base interactions energy: -451.055 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.000 local terms energy: -156.537570 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -600.621926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.621926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.857042 (E_RNA) where: Base-Base interactions energy: -448.023 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.002 local terms energy: -152.831713 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -50.261 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: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -585.336007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.336007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748904 (E_RNA) where: Base-Base interactions energy: -436.308 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.000 local terms energy: -152.800935 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -562.228587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.228587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.758220 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.044 local terms energy: -129.725978 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -526.136056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.136056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.434895 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -145.204 Base-Backbone interact. energy: 0.441 local terms energy: -128.906507 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -35.722 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -486.537911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.537911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.694104 (E_RNA) where: Base-Base interactions energy: -378.046 where: short stacking energy: -138.292 Base-Backbone interact. energy: -0.311 local terms energy: -112.336808 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 4.156 (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: 419 Temperature: 0.900000 Total energy: -629.391966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.391966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.396683 (E_RNA) where: Base-Base interactions energy: -465.667 where: short stacking energy: -178.648 Base-Backbone interact. energy: -0.001 local terms energy: -163.728639 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -626.098794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.098794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.424910 (E_RNA) where: Base-Base interactions energy: -452.246 where: short stacking energy: -174.811 Base-Backbone interact. energy: -0.009 local terms energy: -174.169571 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -52.368 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -610.872050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.872050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.318451 (E_RNA) where: Base-Base interactions energy: -460.298 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.001 local terms energy: -151.873117 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -604.561937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.561937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667796 (E_RNA) where: Base-Base interactions energy: -448.206 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.306 local terms energy: -156.677704 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -599.830857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.830857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.959054 (E_RNA) where: Base-Base interactions energy: -450.460 where: short stacking energy: -175.236 Base-Backbone interact. energy: -0.001 local terms energy: -149.498148 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -49.780 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: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -590.381947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.381947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.818311 (E_RNA) where: Base-Base interactions energy: -448.803 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.005 local terms energy: -142.041755 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -582.258179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.258179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433678 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.700 local terms energy: -141.431205 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -49.299 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: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -580.959646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.959646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500051 (E_RNA) where: Base-Base interactions energy: -432.078 where: short stacking energy: -165.757 Base-Backbone interact. energy: -1.034 local terms energy: -148.908550 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -528.748501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.748501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.997991 (E_RNA) where: Base-Base interactions energy: -394.630 where: short stacking energy: -146.918 Base-Backbone interact. energy: 0.061 local terms energy: -135.429339 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -491.526655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.526655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.671272 (E_RNA) where: Base-Base interactions energy: -376.097 where: short stacking energy: -139.997 Base-Backbone interact. energy: -1.200 local terms energy: -119.373826 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -628.417334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.417334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.606423 (E_RNA) where: Base-Base interactions energy: -462.994 where: short stacking energy: -180.975 Base-Backbone interact. energy: -0.000 local terms energy: -165.612404 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -606.794059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.794059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.925136 (E_RNA) where: Base-Base interactions energy: -452.959 where: short stacking energy: -173.942 Base-Backbone interact. energy: -0.002 local terms energy: -153.964021 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -605.263732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.263732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.739029 (E_RNA) where: Base-Base interactions energy: -440.337 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.006 local terms energy: -166.865471 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -606.079058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.079058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.120973 (E_RNA) where: Base-Base interactions energy: -451.256 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.002 local terms energy: -154.863326 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -602.556840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.206179 (E_RNA) where: Base-Base interactions energy: -453.855 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.003 local terms energy: -149.590948 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -598.006807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.006807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.422965 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.001 local terms energy: -160.782080 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -587.569902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.569902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.841124 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.003 local terms energy: -147.011372 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -571.943134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.943134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.928126 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.005 local terms energy: -143.164733 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -488.419723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.419723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.069782 (E_RNA) where: Base-Base interactions energy: -378.313 where: short stacking energy: -134.809 Base-Backbone interact. energy: -2.387 local terms energy: -111.369236 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -523.699253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.699253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.916905 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.009 local terms energy: -127.808347 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -623.655030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.655030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.206159 (E_RNA) where: Base-Base interactions energy: -465.262 where: short stacking energy: -180.749 Base-Backbone interact. energy: -0.000 local terms energy: -158.944227 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -51.973 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: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -614.774143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.774143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.996011 (E_RNA) where: Base-Base interactions energy: -459.883 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.006 local terms energy: -155.634032 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -609.463352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.463352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.883754 (E_RNA) where: Base-Base interactions energy: -450.564 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.122 local terms energy: -159.197231 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -610.850307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.850307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.209240 (E_RNA) where: Base-Base interactions energy: -445.180 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.003 local terms energy: -166.025677 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.835 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: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -594.063159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683686 (E_RNA) where: Base-Base interactions energy: -446.176 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.003 local terms energy: -148.503977 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.795 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: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -587.454548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.454548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.172794 (E_RNA) where: Base-Base interactions energy: -441.301 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.001 local terms energy: -146.871417 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -577.281818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.281818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.975270 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.090 local terms energy: -138.258966 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -45.981 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: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -578.092951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.092951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.255461 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -146.008388 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -47.560 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: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -481.236574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.236574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.768731 (E_RNA) where: Base-Base interactions energy: -362.213 where: short stacking energy: -132.180 Base-Backbone interact. energy: -0.290 local terms energy: -121.265047 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 2.532 (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: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -513.260082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.260082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.175652 (E_RNA) where: Base-Base interactions energy: -398.555 where: short stacking energy: -146.588 Base-Backbone interact. energy: 1.543 local terms energy: -117.163870 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -627.534372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.534372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.184678 (E_RNA) where: Base-Base interactions energy: -454.191 where: short stacking energy: -176.740 Base-Backbone interact. energy: -0.786 local terms energy: -173.208071 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -602.935972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.935972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.112819 (E_RNA) where: Base-Base interactions energy: -448.796 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.009 local terms energy: -154.480374 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -609.317798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.317798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.412694 (E_RNA) where: Base-Base interactions energy: -454.527 where: short stacking energy: -173.706 Base-Backbone interact. energy: -0.001 local terms energy: -154.884925 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -605.135925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.135925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.351170 (E_RNA) where: Base-Base interactions energy: -448.291 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.254 local terms energy: -156.806392 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -599.807307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.807307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527335 (E_RNA) where: Base-Base interactions energy: -449.272 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.041 local terms energy: -151.214631 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -584.191584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.191584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.989722 (E_RNA) where: Base-Base interactions energy: -439.500 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.001 local terms energy: -145.488155 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -585.494931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.494931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747262 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.156 local terms energy: -148.199402 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -569.364070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.364070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.805928 (E_RNA) where: Base-Base interactions energy: -434.229 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.206 local terms energy: -135.371212 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -50.891 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -526.768935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.768935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.674229 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -149.422 Base-Backbone interact. energy: -0.352 local terms energy: -121.283764 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -474.606333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.606333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.636518 (E_RNA) where: Base-Base interactions energy: -371.841 where: short stacking energy: -132.637 Base-Backbone interact. energy: 0.113 local terms energy: -106.908400 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -33.974 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -626.580105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.580105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.948105 (E_RNA) where: Base-Base interactions energy: -461.450 where: short stacking energy: -175.055 Base-Backbone interact. energy: -0.167 local terms energy: -165.330734 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -614.535323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.535323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.865976 (E_RNA) where: Base-Base interactions energy: -457.956 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.156 local terms energy: -157.390080 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -615.154931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.154931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.771226 (E_RNA) where: Base-Base interactions energy: -451.309 where: short stacking energy: -175.154 Base-Backbone interact. energy: -0.009 local terms energy: -164.524573 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -607.662594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.662594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.153012 (E_RNA) where: Base-Base interactions energy: -444.265 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.002 local terms energy: -163.885366 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -605.543046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.543046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.178412 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.001 local terms energy: -160.117030 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -600.340689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.340689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884205 (E_RNA) where: Base-Base interactions energy: -448.341 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.001 local terms energy: -152.542411 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -582.293551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.293551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820466 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.004 local terms energy: -152.048765 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -573.260834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.260834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.940122 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.006 local terms energy: -145.869840 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -49.913 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: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -532.871909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.871909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.169223 (E_RNA) where: Base-Base interactions energy: -398.155 where: short stacking energy: -150.955 Base-Backbone interact. energy: 0.069 local terms energy: -136.083162 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -473.787165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.787165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.381831 (E_RNA) where: Base-Base interactions energy: -358.403 where: short stacking energy: -132.832 Base-Backbone interact. energy: 0.433 local terms energy: -120.411465 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -623.248594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.248594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.426823 (E_RNA) where: Base-Base interactions energy: -467.315 where: short stacking energy: -181.328 Base-Backbone interact. energy: -0.001 local terms energy: -156.111539 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -50.954 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: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -623.344722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.344722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.633115 (E_RNA) where: Base-Base interactions energy: -458.559 where: short stacking energy: -176.028 Base-Backbone interact. energy: 0.452 local terms energy: -165.530969 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -611.565938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.565938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.943209 (E_RNA) where: Base-Base interactions energy: -455.392 where: short stacking energy: -174.147 Base-Backbone interact. energy: -0.452 local terms energy: -156.098755 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -597.534905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.534905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.730914 (E_RNA) where: Base-Base interactions energy: -454.303 where: short stacking energy: -174.934 Base-Backbone interact. energy: -0.174 local terms energy: -143.829158 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -598.540913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.540913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.616957 (E_RNA) where: Base-Base interactions energy: -449.495 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.160 local terms energy: -148.961375 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -597.336451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.336451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.912310 (E_RNA) where: Base-Base interactions energy: -448.307 where: short stacking energy: -174.131 Base-Backbone interact. energy: -0.422 local terms energy: -149.183931 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.138 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: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -590.003934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.223831 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.007 local terms energy: -152.186611 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -49.910 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: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -579.789278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.292660 (E_RNA) where: Base-Base interactions energy: -440.253 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.208 local terms energy: -144.206385 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -551.572664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.572664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.861299 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -148.551 Base-Backbone interact. energy: 0.837 local terms energy: -138.899728 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -39.899 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: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -437.716615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.716615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.985332 (E_RNA) where: Base-Base interactions energy: -331.688 where: short stacking energy: -117.106 Base-Backbone interact. energy: 1.475 local terms energy: -113.771853 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -35.310 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: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -625.315308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.315308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.566602 (E_RNA) where: Base-Base interactions energy: -460.898 where: short stacking energy: -177.336 Base-Backbone interact. energy: -0.002 local terms energy: -164.666972 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -50.202 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -617.201025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.201025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.634497 (E_RNA) where: Base-Base interactions energy: -457.827 where: short stacking energy: -174.982 Base-Backbone interact. energy: -0.013 local terms energy: -159.795172 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -611.682242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.682242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.868775 (E_RNA) where: Base-Base interactions energy: -456.979 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.001 local terms energy: -154.888416 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -48.318 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -610.300097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.300097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.529147 (E_RNA) where: Base-Base interactions energy: -453.613 where: short stacking energy: -174.506 Base-Backbone interact. energy: -0.000 local terms energy: -156.916015 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.906 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: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -597.680121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.680121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.912058 (E_RNA) where: Base-Base interactions energy: -448.001 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.001 local terms energy: -149.909778 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -596.030666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.298745 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.002 local terms energy: -153.086944 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -587.124230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.536283 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.001 local terms energy: -149.367313 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -578.419216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.419216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.814733 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.430 local terms energy: -138.490142 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -530.319028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.319028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.922411 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -150.138 Base-Backbone interact. energy: 0.931 local terms energy: -129.247406 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -450.192925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.192925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.797907 (E_RNA) where: Base-Base interactions energy: -343.336 where: short stacking energy: -130.085 Base-Backbone interact. energy: -1.087 local terms energy: -117.374934 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 11.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -624.176628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.176628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.690619 (E_RNA) where: Base-Base interactions energy: -462.616 where: short stacking energy: -176.801 Base-Backbone interact. energy: -0.042 local terms energy: -162.032467 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -612.759726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.759726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.864480 (E_RNA) where: Base-Base interactions energy: -448.855 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.245 local terms energy: -163.764043 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -604.914447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.914447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.219928 (E_RNA) where: Base-Base interactions energy: -447.398 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.002 local terms energy: -157.820416 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -615.777787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.777787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.077252 (E_RNA) where: Base-Base interactions energy: -459.320 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.001 local terms energy: -156.756671 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -600.481503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.481503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687995 (E_RNA) where: Base-Base interactions energy: -456.218 where: short stacking energy: -174.538 Base-Backbone interact. energy: -0.002 local terms energy: -144.468516 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -592.842701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.535475 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.001 local terms energy: -158.281874 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -581.864736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.864736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.539592 (E_RNA) where: Base-Base interactions energy: -428.334 where: short stacking energy: -159.554 Base-Backbone interact. energy: 0.930 local terms energy: -155.135288 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -578.176436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.176436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.673199 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.000 local terms energy: -143.640111 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -44.877 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: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -531.309865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.309865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.858763 (E_RNA) where: Base-Base interactions energy: -391.749 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.776 local terms energy: -140.334369 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -39.641 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: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -499.003618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.003618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.597268 (E_RNA) where: Base-Base interactions energy: -384.301 where: short stacking energy: -138.556 Base-Backbone interact. energy: 0.585 local terms energy: -118.881378 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -35.726 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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -623.035874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.035874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.171056 (E_RNA) where: Base-Base interactions energy: -462.293 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.002 local terms energy: -160.875498 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.339 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: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -613.231464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.231464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.507628 (E_RNA) where: Base-Base interactions energy: -455.870 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.006 local terms energy: -157.809586 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -608.680711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.680711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.060004 (E_RNA) where: Base-Base interactions energy: -447.945 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.414 local terms energy: -161.345246 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -606.878015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.878015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.287930 (E_RNA) where: Base-Base interactions energy: -452.420 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.001 local terms energy: -154.866815 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -613.246721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.246721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.676243 (E_RNA) where: Base-Base interactions energy: -455.148 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.001 local terms energy: -158.527360 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.533 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -585.083094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.083094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.246162 (E_RNA) where: Base-Base interactions energy: -445.260 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.001 local terms energy: -141.111870 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -576.904124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.904124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315184 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.005 local terms energy: -150.716490 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -550.029108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.029108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.638345 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.055 local terms energy: -148.246653 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -583.044541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.044541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649130 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.004 local terms energy: -146.264247 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -50.270 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: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -483.166376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.166376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.243658 (E_RNA) where: Base-Base interactions energy: -366.358 where: short stacking energy: -133.257 Base-Backbone interact. energy: -0.265 local terms energy: -120.620505 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -623.091361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.091361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.424144 (E_RNA) where: Base-Base interactions energy: -462.410 where: short stacking energy: -175.437 Base-Backbone interact. energy: -0.190 local terms energy: -160.824410 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -613.012916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.012916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.330089 (E_RNA) where: Base-Base interactions energy: -450.411 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.156 local terms energy: -162.762575 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -48.844 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -612.119275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.119275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.503276 (E_RNA) where: Base-Base interactions energy: -453.297 where: short stacking energy: -173.115 Base-Backbone interact. energy: -0.002 local terms energy: -159.204214 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -604.993831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.993831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.115377 (E_RNA) where: Base-Base interactions energy: -445.063 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.011 local terms energy: -160.041719 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.807 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -606.976352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.976352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.689042 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -173.235 Base-Backbone interact. energy: -0.001 local terms energy: -161.021479 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -595.795798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.163410 (E_RNA) where: Base-Base interactions energy: -446.704 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.001 local terms energy: -149.458406 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.448 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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -564.671277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.671277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.038510 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.158 local terms energy: -133.782057 where: bonds (distance) C4'-P energy: -8.515 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -545.420206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.420206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.993119 (E_RNA) where: Base-Base interactions energy: -407.531 where: short stacking energy: -149.898 Base-Backbone interact. energy: 1.396 local terms energy: -139.857907 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -581.808239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.808239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054709 (E_RNA) where: Base-Base interactions energy: -428.418 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.129 local terms energy: -153.508497 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.545 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -482.266421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.266421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.081639 (E_RNA) where: Base-Base interactions energy: -369.077 where: short stacking energy: -138.618 Base-Backbone interact. energy: -1.912 local terms energy: -115.093228 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -625.512798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.512798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.628744 (E_RNA) where: Base-Base interactions energy: -457.643 where: short stacking energy: -175.229 Base-Backbone interact. energy: -0.575 local terms energy: -167.410265 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -618.399531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.399531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.082624 (E_RNA) where: Base-Base interactions energy: -455.765 where: short stacking energy: -177.643 Base-Backbone interact. energy: -0.291 local terms energy: -163.026787 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -51.781 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: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -606.801695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.801695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.046746 (E_RNA) where: Base-Base interactions energy: -450.193 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.022 local terms energy: -156.832337 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -608.923242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.923242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.294918 (E_RNA) where: Base-Base interactions energy: -449.044 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.001 local terms energy: -160.250115 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -49.731 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: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -588.885119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.885119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.409109 (E_RNA) where: Base-Base interactions energy: -439.155 where: short stacking energy: -167.379 Base-Backbone interact. energy: 0.299 local terms energy: -150.558892 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.524 (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: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -587.774500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.774500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.084295 (E_RNA) where: Base-Base interactions energy: -447.978 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.165 local terms energy: -139.941190 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.428 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: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -583.413570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.738392 (E_RNA) where: Base-Base interactions energy: -439.454 where: short stacking energy: -164.891 Base-Backbone interact. energy: 0.561 local terms energy: -144.845819 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -50.934 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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -585.644586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.967627 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.001 local terms energy: -152.389035 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -527.042654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.042654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.416794 (E_RNA) where: Base-Base interactions energy: -397.611 where: short stacking energy: -144.687 Base-Backbone interact. energy: -0.326 local terms energy: -131.479357 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -494.157450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.157450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.939089 (E_RNA) where: Base-Base interactions energy: -370.613 where: short stacking energy: -142.162 Base-Backbone interact. energy: -1.104 local terms energy: -126.221489 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -632.068570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.068570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.488734 (E_RNA) where: Base-Base interactions energy: -462.513 where: short stacking energy: -175.895 Base-Backbone interact. energy: -0.000 local terms energy: -169.975893 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -51.127 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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -613.197382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.197382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.409047 (E_RNA) where: Base-Base interactions energy: -455.046 where: short stacking energy: -177.496 Base-Backbone interact. energy: -0.001 local terms energy: -158.362105 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -48.353 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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -605.547654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.547654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895333 (E_RNA) where: Base-Base interactions energy: -448.852 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.123 local terms energy: -156.919761 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -48.855 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: 430 Temperature: 1.050000 Total energy: -610.108309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.108309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.254848 (E_RNA) where: Base-Base interactions energy: -448.696 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.000 local terms energy: -161.558561 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.052 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: 430 Temperature: 1.100000 Total energy: -601.650589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.650589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.066174 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.001 local terms energy: -156.328412 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -585.865794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.865794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377609 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.002 local terms energy: -145.086695 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -592.154626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.154626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.622886 (E_RNA) where: Base-Base interactions energy: -445.696 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.159 local terms energy: -146.768097 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -567.138540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.138540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.452163 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.001 local terms energy: -133.624375 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -47.670 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: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -527.483487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.483487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.267589 (E_RNA) where: Base-Base interactions energy: -397.672 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.077 local terms energy: -130.518602 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -488.368846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.368846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.215025 (E_RNA) where: Base-Base interactions energy: -373.252 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.821 local terms energy: -121.142050 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -41.123 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: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -632.031383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.031383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.037770 (E_RNA) where: Base-Base interactions energy: -464.469 where: short stacking energy: -175.498 Base-Backbone interact. energy: -0.006 local terms energy: -167.562906 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -612.894544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.894544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.083028 (E_RNA) where: Base-Base interactions energy: -455.415 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.003 local terms energy: -157.665214 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -607.989545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.989545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.539118 (E_RNA) where: Base-Base interactions energy: -454.481 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.001 local terms energy: -154.057430 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.750 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: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -607.151435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.151435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.520232 (E_RNA) where: Base-Base interactions energy: -447.076 where: short stacking energy: -176.553 Base-Backbone interact. energy: -0.000 local terms energy: -160.443390 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -51.652 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: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -597.807238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.807238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.164482 (E_RNA) where: Base-Base interactions energy: -447.979 where: short stacking energy: -177.146 Base-Backbone interact. energy: -0.001 local terms energy: -150.798297 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -596.175402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.175402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.342121 (E_RNA) where: Base-Base interactions energy: -440.915 where: short stacking energy: -168.526 Base-Backbone interact. energy: 0.402 local terms energy: -155.829366 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -48.431 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: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -558.486405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.486405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.083753 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.017 local terms energy: -138.687830 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -530.492813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.492813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.278560 (E_RNA) where: Base-Base interactions energy: -399.932 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.782 local terms energy: -131.564171 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -564.178980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.178980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.647103 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.164 local terms energy: -136.240416 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -498.110417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.110417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.892426 (E_RNA) where: Base-Base interactions energy: -383.215 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.139 local terms energy: -118.537699 where: bonds (distance) C4'-P energy: -9.199 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -623.584951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.584951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.693021 (E_RNA) where: Base-Base interactions energy: -455.885 where: short stacking energy: -175.489 Base-Backbone interact. energy: -0.004 local terms energy: -167.804329 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.990 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: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -618.387333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.387333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.557328 (E_RNA) where: Base-Base interactions energy: -456.661 where: short stacking energy: -171.650 Base-Backbone interact. energy: 0.028 local terms energy: -161.924628 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -49.381 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: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -619.968330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.968330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.289799 (E_RNA) where: Base-Base interactions energy: -459.368 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.003 local terms energy: -160.918455 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -612.135761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.135761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.587135 (E_RNA) where: Base-Base interactions energy: -457.863 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.003 local terms energy: -154.720668 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -603.409281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.409281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.773600 (E_RNA) where: Base-Base interactions energy: -449.320 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.241 local terms energy: -154.212568 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -46.129 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: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -596.638150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.638150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.851154 (E_RNA) where: Base-Base interactions energy: -447.818 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.000 local terms energy: -149.032943 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -48.854 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: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -572.060747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.060747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276754 (E_RNA) where: Base-Base interactions energy: -435.176 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.158 local terms energy: -136.942625 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -539.490443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.490443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.273267 (E_RNA) where: Base-Base interactions energy: -411.162 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.215 local terms energy: -128.895607 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -559.576925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.520984 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.344 local terms energy: -139.969995 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -500.005522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.005522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.800713 (E_RNA) where: Base-Base interactions energy: -377.554 where: short stacking energy: -137.935 Base-Backbone interact. energy: 1.063 local terms energy: -127.309609 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -39.124 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: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -620.101309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.101309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.329882 (E_RNA) where: Base-Base interactions energy: -448.269 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.000 local terms energy: -172.060037 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -50.647 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: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -620.614448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.614448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.971107 (E_RNA) where: Base-Base interactions energy: -454.894 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.010 local terms energy: -166.067117 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.379 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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -622.167178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.167178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.555277 (E_RNA) where: Base-Base interactions energy: -456.396 where: short stacking energy: -173.117 Base-Backbone interact. energy: -0.002 local terms energy: -166.156598 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -51.145 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -597.649504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.649504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.238255 (E_RNA) where: Base-Base interactions energy: -445.323 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.008 local terms energy: -152.995049 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -604.012096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.012096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.106004 (E_RNA) where: Base-Base interactions energy: -449.482 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.292 local terms energy: -154.331832 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.051 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: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -600.522483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.522483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.209205 (E_RNA) where: Base-Base interactions energy: -445.377 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.002 local terms energy: -155.830128 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -597.060139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.060139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181513 (E_RNA) where: Base-Base interactions energy: -450.524 where: short stacking energy: -172.261 Base-Backbone interact. energy: 0.540 local terms energy: -147.197866 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -574.374802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.374802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.641799 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.002 local terms energy: -149.534508 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.091 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: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -519.755120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.755120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.247657 (E_RNA) where: Base-Base interactions energy: -383.587 where: short stacking energy: -141.243 Base-Backbone interact. energy: -0.537 local terms energy: -143.123745 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -511.644445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.644445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.614654 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -143.657 Base-Backbone interact. energy: -0.099 local terms energy: -133.158049 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -621.187174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.187174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.273498 (E_RNA) where: Base-Base interactions energy: -462.191 where: short stacking energy: -174.591 Base-Backbone interact. energy: -0.007 local terms energy: -159.076023 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -620.139581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.139581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.598915 (E_RNA) where: Base-Base interactions energy: -463.044 where: short stacking energy: -177.009 Base-Backbone interact. energy: -0.003 local terms energy: -157.552092 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -49.940 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: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -607.804334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.804334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.951408 (E_RNA) where: Base-Base interactions energy: -449.740 where: short stacking energy: -169.328 Base-Backbone interact. energy: 0.116 local terms energy: -158.327342 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -600.501085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.501085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.833177 (E_RNA) where: Base-Base interactions energy: -447.160 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.156 local terms energy: -153.516835 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -591.808994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.808994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.452223 (E_RNA) where: Base-Base interactions energy: -441.394 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.240 local terms energy: -151.247536 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -583.239413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.778502 (E_RNA) where: Base-Base interactions energy: -429.856 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.280 local terms energy: -153.642998 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -48.332 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: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -580.920314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.920314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.070345 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.012 local terms energy: -141.712404 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.709 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: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -576.629136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.629136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.991769 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.001 local terms energy: -139.363489 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -527.718623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.718623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.766605 (E_RNA) where: Base-Base interactions energy: -390.301 where: short stacking energy: -140.830 Base-Backbone interact. energy: 0.814 local terms energy: -140.279252 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -500.613169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.613169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.717362 (E_RNA) where: Base-Base interactions energy: -376.472 where: short stacking energy: -143.840 Base-Backbone interact. energy: 1.611 local terms energy: -128.856555 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -627.415580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.415580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.674191 (E_RNA) where: Base-Base interactions energy: -465.457 where: short stacking energy: -178.111 Base-Backbone interact. energy: -0.045 local terms energy: -162.172916 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -622.209083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.209083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.358861 (E_RNA) where: Base-Base interactions energy: -451.512 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.050 local terms energy: -170.851272 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -621.665744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.665744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.980950 (E_RNA) where: Base-Base interactions energy: -465.515 where: short stacking energy: -180.182 Base-Backbone interact. energy: -0.001 local terms energy: -156.464655 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -594.306300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.306300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.747887 (E_RNA) where: Base-Base interactions energy: -450.379 where: short stacking energy: -173.179 Base-Backbone interact. energy: -0.045 local terms energy: -144.323930 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -611.346827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.346827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.065753 (E_RNA) where: Base-Base interactions energy: -454.462 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.001 local terms energy: -157.602457 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.168 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: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -590.322557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.322557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705856 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.001 local terms energy: -156.051183 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.682 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: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -580.307772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743978 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.368 local terms energy: -145.125939 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -586.124265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.124265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390303 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.003 local terms energy: -150.894716 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -524.322340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.322340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.059912 (E_RNA) where: Base-Base interactions energy: -393.133 where: short stacking energy: -145.610 Base-Backbone interact. energy: 3.912 local terms energy: -135.839454 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -37.024 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: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -507.191933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.191933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.324860 (E_RNA) where: Base-Base interactions energy: -383.738 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.562 local terms energy: -126.024343 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -624.880551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.880551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.121806 (E_RNA) where: Base-Base interactions energy: -453.908 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.002 local terms energy: -171.211918 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -48.378 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -618.745937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.745937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.016726 (E_RNA) where: Base-Base interactions energy: -452.908 where: short stacking energy: -175.382 Base-Backbone interact. energy: -0.004 local terms energy: -166.225409 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -601.404319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.404319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.537237 (E_RNA) where: Base-Base interactions energy: -454.886 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.005 local terms energy: -146.645811 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.022 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: 436 Temperature: 1.050000 Total energy: -601.865210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.865210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013664 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -175.324 Base-Backbone interact. energy: -0.001 local terms energy: -156.703860 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -593.420662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.420662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.315395 (E_RNA) where: Base-Base interactions energy: -443.973 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.002 local terms energy: -150.340216 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -582.565233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.565233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.862180 (E_RNA) where: Base-Base interactions energy: -439.981 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.003 local terms energy: -142.877966 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -583.309972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.309972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.478604 (E_RNA) where: Base-Base interactions energy: -443.708 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.001 local terms energy: -139.770457 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -49.256 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: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -588.185117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.836809 (E_RNA) where: Base-Base interactions energy: -437.942 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.039 local terms energy: -150.856230 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -49.564 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -535.232302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.232302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.435338 (E_RNA) where: Base-Base interactions energy: -406.331 where: short stacking energy: -149.986 Base-Backbone interact. energy: 4.098 local terms energy: -134.202127 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -39.534 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: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -482.184972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.184972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.797006 (E_RNA) where: Base-Base interactions energy: -365.563 where: short stacking energy: -135.083 Base-Backbone interact. energy: 8.039 local terms energy: -129.273894 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -624.116977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.116977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.371517 (E_RNA) where: Base-Base interactions energy: -454.428 where: short stacking energy: -176.064 Base-Backbone interact. energy: -0.376 local terms energy: -169.567912 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -623.968205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.968205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.099733 (E_RNA) where: Base-Base interactions energy: -459.456 where: short stacking energy: -179.154 Base-Backbone interact. energy: -0.002 local terms energy: -164.782279 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.132 (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: 437 Temperature: 1.000000 Total energy: -609.943967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.943967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.195785 (E_RNA) where: Base-Base interactions energy: -455.972 where: short stacking energy: -175.166 Base-Backbone interact. energy: -0.217 local terms energy: -154.789643 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -595.094092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.094092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.385167 (E_RNA) where: Base-Base interactions energy: -446.651 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.005 local terms energy: -148.729316 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -49.752 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: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -585.836901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.836901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.233709 (E_RNA) where: Base-Base interactions energy: -446.279 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.279 local terms energy: -140.347367 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -580.300018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.561171 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.002 local terms energy: -147.106879 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.392 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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -590.154753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.154753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430721 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.173 local terms energy: -149.148161 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -50.135 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: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -570.604063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.604063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.150230 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.002 local terms energy: -138.939686 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -526.771617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.771617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.094206 (E_RNA) where: Base-Base interactions energy: -392.878 where: short stacking energy: -146.179 Base-Backbone interact. energy: 0.796 local terms energy: -138.011344 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 3.323 (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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -520.888664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.888664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.171766 (E_RNA) where: Base-Base interactions energy: -396.990 where: short stacking energy: -148.004 Base-Backbone interact. energy: 0.023 local terms energy: -127.510305 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -629.372551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.372551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.441998 (E_RNA) where: Base-Base interactions energy: -465.699 where: short stacking energy: -176.442 Base-Backbone interact. energy: -0.001 local terms energy: -165.329459 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -628.255487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.255487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.470568 (E_RNA) where: Base-Base interactions energy: -459.513 where: short stacking energy: -177.888 Base-Backbone interact. energy: -0.320 local terms energy: -168.637303 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.762 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: 438 Temperature: 1.000000 Total energy: -609.433971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.433971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.630128 (E_RNA) where: Base-Base interactions energy: -451.483 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.001 local terms energy: -158.145688 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.211 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: 438 Temperature: 1.050000 Total energy: -608.656462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.656462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917729 (E_RNA) where: Base-Base interactions energy: -460.261 where: short stacking energy: -175.425 Base-Backbone interact. energy: -0.010 local terms energy: -150.049562 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -606.827335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.827335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.953248 (E_RNA) where: Base-Base interactions energy: -451.599 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.014 local terms energy: -155.339840 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -49.074 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -582.590677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.590677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963310 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.001 local terms energy: -145.112686 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -579.746008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.746008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.808547 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.005 local terms energy: -145.213376 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -584.113352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.113352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.592961 (E_RNA) where: Base-Base interactions energy: -432.601 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.212 local terms energy: -151.779567 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -517.704308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.704308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.107086 (E_RNA) where: Base-Base interactions energy: -394.289 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.672 local terms energy: -126.146433 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -498.944314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.944314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.243697 (E_RNA) where: Base-Base interactions energy: -382.916 where: short stacking energy: -138.542 Base-Backbone interact. energy: 5.830 local terms energy: -123.158212 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -33.771 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: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -622.574873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.574873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.759895 (E_RNA) where: Base-Base interactions energy: -461.615 where: short stacking energy: -172.004 Base-Backbone interact. energy: -0.042 local terms energy: -161.639125 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -615.635631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.635631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.831132 (E_RNA) where: Base-Base interactions energy: -457.075 where: short stacking energy: -176.547 Base-Backbone interact. energy: -0.001 local terms energy: -158.754878 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -610.751968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.751968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.155731 (E_RNA) where: Base-Base interactions energy: -449.958 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.001 local terms energy: -161.196609 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -606.352735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.352735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.592025 (E_RNA) where: Base-Base interactions energy: -451.901 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.574 local terms energy: -154.116815 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -49.858 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -601.261523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.261523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.761191 (E_RNA) where: Base-Base interactions energy: -450.221 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.020 local terms energy: -152.877320 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -595.212755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.212755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.774146 (E_RNA) where: Base-Base interactions energy: -443.204 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.575 local terms energy: -151.995256 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -46.996 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: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -582.125431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.125431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.337331 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.157 local terms energy: -144.162939 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -519.035251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.035251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.932059 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -150.422 Base-Backbone interact. energy: -0.994 local terms energy: -121.858187 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -569.530883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.530883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.174806 (E_RNA) where: Base-Base interactions energy: -434.570 where: short stacking energy: -168.762 Base-Backbone interact. energy: 0.358 local terms energy: -135.962050 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -46.989 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: 439 Temperature: 1.350000 Total energy: -510.296139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.296139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.182320 (E_RNA) where: Base-Base interactions energy: -388.167 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.568 local terms energy: -123.446970 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -618.355027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.355027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.500161 (E_RNA) where: Base-Base interactions energy: -468.760 where: short stacking energy: -183.612 Base-Backbone interact. energy: -0.009 local terms energy: -149.730856 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -48.944 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: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -628.076461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.076461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.387330 (E_RNA) where: Base-Base interactions energy: -470.871 where: short stacking energy: -183.161 Base-Backbone interact. energy: -0.239 local terms energy: -157.276686 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.115 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: 440 Temperature: 1.000000 Total energy: -615.725738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.725738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.767916 (E_RNA) where: Base-Base interactions energy: -457.619 where: short stacking energy: -173.999 Base-Backbone interact. energy: -0.043 local terms energy: -158.106270 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -608.753256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.753256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.908744 (E_RNA) where: Base-Base interactions energy: -453.306 where: short stacking energy: -174.711 Base-Backbone interact. energy: -0.001 local terms energy: -155.601077 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -596.552326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.552326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.757147 (E_RNA) where: Base-Base interactions energy: -437.111 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.002 local terms energy: -159.643458 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -47.318 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: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -604.875161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.875161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.080557 (E_RNA) where: Base-Base interactions energy: -454.739 where: short stacking energy: -175.633 Base-Backbone interact. energy: -0.004 local terms energy: -150.816872 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -596.540340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.540340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.353928 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.486 local terms energy: -156.976061 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -49.675 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: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -504.361985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.361985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.682305 (E_RNA) where: Base-Base interactions energy: -385.080 where: short stacking energy: -134.260 Base-Backbone interact. energy: -1.210 local terms energy: -128.926724 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 9.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -519.146564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.146564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.732984 (E_RNA) where: Base-Base interactions energy: -392.311 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.008 local terms energy: -128.414036 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -568.967220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.967220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.551845 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.165 local terms energy: -142.107351 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -45.446 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: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -623.004526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.004526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.133830 (E_RNA) where: Base-Base interactions energy: -461.716 where: short stacking energy: -179.321 Base-Backbone interact. energy: -0.041 local terms energy: -161.377076 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -629.150884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.150884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.212274 (E_RNA) where: Base-Base interactions energy: -464.327 where: short stacking energy: -178.288 Base-Backbone interact. energy: -0.001 local terms energy: -164.884079 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -48.729 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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -605.728629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.818041 (E_RNA) where: Base-Base interactions energy: -457.620 where: short stacking energy: -173.150 Base-Backbone interact. energy: -0.043 local terms energy: -148.154864 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -609.574498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.574498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.823299 (E_RNA) where: Base-Base interactions energy: -454.915 where: short stacking energy: -175.512 Base-Backbone interact. energy: -0.003 local terms energy: -154.904840 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.419 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -586.131145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.131145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.413312 (E_RNA) where: Base-Base interactions energy: -440.914 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.165 local terms energy: -145.334447 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -47.614 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: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -587.027760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.027760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583160 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.592 local terms energy: -146.484110 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -599.939046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.342630 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.452 local terms energy: -157.373006 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.844 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -522.302887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.302887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.531657 (E_RNA) where: Base-Base interactions energy: -399.407 where: short stacking energy: -144.872 Base-Backbone interact. energy: -0.015 local terms energy: -124.109980 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -505.377993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.377993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.851217 (E_RNA) where: Base-Base interactions energy: -390.183 where: short stacking energy: -145.675 Base-Backbone interact. energy: 1.293 local terms energy: -118.960623 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 2.473 (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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -569.143365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.143365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.447610 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.183 local terms energy: -138.083394 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -627.804303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.804303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.177849 (E_RNA) where: Base-Base interactions energy: -455.441 where: short stacking energy: -178.831 Base-Backbone interact. energy: -0.000 local terms energy: -172.736480 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -614.588687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.588687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.936149 (E_RNA) where: Base-Base interactions energy: -455.544 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.006 local terms energy: -159.386823 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -615.039998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.039998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.246020 (E_RNA) where: Base-Base interactions energy: -455.892 where: short stacking energy: -176.971 Base-Backbone interact. energy: -0.279 local terms energy: -159.075624 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -51.607 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: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -597.120418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.120418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677801 (E_RNA) where: Base-Base interactions energy: -444.914 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.312 local terms energy: -152.451308 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -49.553 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: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -591.979150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.979150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018535 (E_RNA) where: Base-Base interactions energy: -448.545 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.005 local terms energy: -145.541865 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -592.122013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.122013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.319651 (E_RNA) where: Base-Base interactions energy: -447.285 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.240 local terms energy: -144.794468 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -48.281 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -591.583070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.951835 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.001 local terms energy: -157.808891 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -515.702192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.702192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.826182 (E_RNA) where: Base-Base interactions energy: -372.431 where: short stacking energy: -136.255 Base-Backbone interact. energy: -0.002 local terms energy: -147.394391 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -554.716887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.716887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.236982 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.160 local terms energy: -136.636458 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -496.823657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.823657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.671047 (E_RNA) where: Base-Base interactions energy: -370.111 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.140 local terms energy: -128.420092 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -623.809921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.809921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.897919 (E_RNA) where: Base-Base interactions energy: -457.225 where: short stacking energy: -173.417 Base-Backbone interact. energy: -0.000 local terms energy: -166.672363 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -622.334104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.334104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.502504 (E_RNA) where: Base-Base interactions energy: -464.587 where: short stacking energy: -177.734 Base-Backbone interact. energy: -0.353 local terms energy: -157.563067 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -608.009091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.009091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.379531 (E_RNA) where: Base-Base interactions energy: -452.210 where: short stacking energy: -177.767 Base-Backbone interact. energy: -0.001 local terms energy: -156.168208 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -48.471 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -603.213911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.213911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.007170 (E_RNA) where: Base-Base interactions energy: -448.485 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.003 local terms energy: -155.518333 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -593.985183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.985183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674266 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.635 local terms energy: -160.655660 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -596.468023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.468023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.009804 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.000 local terms energy: -159.538414 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -590.204790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.204790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.333736 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.244 local terms energy: -144.812994 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.544 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: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -569.212714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.212714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674838 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.609 local terms energy: -132.326905 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -511.680737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.680737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.301806 (E_RNA) where: Base-Base interactions energy: -374.764 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.115 local terms energy: -139.140832 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -492.863677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.863677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.190031 (E_RNA) where: Base-Base interactions energy: -369.486 where: short stacking energy: -137.372 Base-Backbone interact. energy: -0.335 local terms energy: -126.369984 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 3.326 (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: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -625.695254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.695254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.794401 (E_RNA) where: Base-Base interactions energy: -462.254 where: short stacking energy: -176.476 Base-Backbone interact. energy: -0.003 local terms energy: -164.312343 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.099 (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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -628.650614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.650614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.989779 (E_RNA) where: Base-Base interactions energy: -461.052 where: short stacking energy: -180.297 Base-Backbone interact. energy: 0.174 local terms energy: -168.111478 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.520 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -609.977566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.977566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.427846 (E_RNA) where: Base-Base interactions energy: -453.409 where: short stacking energy: -171.698 Base-Backbone interact. energy: -0.001 local terms energy: -157.420784 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.450 (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: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -609.746852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.746852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.053824 (E_RNA) where: Base-Base interactions energy: -455.409 where: short stacking energy: -173.800 Base-Backbone interact. energy: -0.008 local terms energy: -154.636182 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -600.311499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.311499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453903 (E_RNA) where: Base-Base interactions energy: -444.560 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.001 local terms energy: -156.846499 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -594.607046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.607046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.135685 (E_RNA) where: Base-Base interactions energy: -441.226 where: short stacking energy: -172.929 Base-Backbone interact. energy: -0.001 local terms energy: -157.281041 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -585.284378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.284378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.608069 (E_RNA) where: Base-Base interactions energy: -442.872 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.004 local terms energy: -143.334006 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -580.927094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.395859 (E_RNA) where: Base-Base interactions energy: -438.964 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.002 local terms energy: -142.430310 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -49.332 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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -503.056409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.056409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.710080 (E_RNA) where: Base-Base interactions energy: -380.288 where: short stacking energy: -141.583 Base-Backbone interact. energy: 0.010 local terms energy: -124.431549 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -484.820398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.820398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.750450 (E_RNA) where: Base-Base interactions energy: -366.492 where: short stacking energy: -125.452 Base-Backbone interact. energy: -0.108 local terms energy: -120.339617 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -624.123967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.123967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.268137 (E_RNA) where: Base-Base interactions energy: -463.471 where: short stacking energy: -179.686 Base-Backbone interact. energy: -0.045 local terms energy: -161.056526 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -612.534988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.534988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.773853 (E_RNA) where: Base-Base interactions energy: -450.865 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.179 local terms energy: -162.054259 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -610.949093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.949093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.016871 (E_RNA) where: Base-Base interactions energy: -449.320 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.001 local terms energy: -161.696042 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -49.984 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -598.588637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.588637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.755276 (E_RNA) where: Base-Base interactions energy: -444.068 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.211 local terms energy: -154.476273 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -48.259 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: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -594.280015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.280015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.720874 (E_RNA) where: Base-Base interactions energy: -445.341 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.001 local terms energy: -151.746269 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -588.523325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.523325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.875700 (E_RNA) where: Base-Base interactions energy: -444.334 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.001 local terms energy: -144.540569 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -583.813900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.813900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.599757 (E_RNA) where: Base-Base interactions energy: -437.934 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.002 local terms energy: -148.344045 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -581.988430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.988430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.753022 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.002 local terms energy: -148.883768 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -486.944042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.944042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.115141 (E_RNA) where: Base-Base interactions energy: -380.670 where: short stacking energy: -137.486 Base-Backbone interact. energy: 1.394 local terms energy: -109.839464 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -492.875459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.875459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.217849 (E_RNA) where: Base-Base interactions energy: -388.092 where: short stacking energy: -143.865 Base-Backbone interact. energy: -0.169 local terms energy: -107.957129 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -621.032543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.032543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.153726 (E_RNA) where: Base-Base interactions energy: -455.746 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.628 local terms energy: -164.851660 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -616.757286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.757286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.873179 (E_RNA) where: Base-Base interactions energy: -454.756 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.531 local terms energy: -162.250165 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -609.307051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.307051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.782759 (E_RNA) where: Base-Base interactions energy: -454.659 where: short stacking energy: -177.063 Base-Backbone interact. energy: -0.001 local terms energy: -155.123119 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -611.815914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.815914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.926630 (E_RNA) where: Base-Base interactions energy: -452.114 where: short stacking energy: -175.136 Base-Backbone interact. energy: -0.448 local terms energy: -159.364677 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -597.332874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.332874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.424531 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.001 local terms energy: -153.308582 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -595.174498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.174498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.303912 (E_RNA) where: Base-Base interactions energy: -446.211 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.001 local terms energy: -149.446757 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -579.652856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.652856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769301 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.003 local terms energy: -144.671404 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.116 (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: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -574.974160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.414522 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.009 local terms energy: -153.969628 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -515.344173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.344173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.521032 (E_RNA) where: Base-Base interactions energy: -386.340 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.035 local terms energy: -131.145754 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 2.177 (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: 446 Temperature: 1.350000 Total energy: -472.906818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.906818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.269746 (E_RNA) where: Base-Base interactions energy: -355.625 where: short stacking energy: -132.855 Base-Backbone interact. energy: 1.126 local terms energy: -127.898917 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -623.292521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.292521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.660930 (E_RNA) where: Base-Base interactions energy: -461.330 where: short stacking energy: -173.120 Base-Backbone interact. energy: -0.041 local terms energy: -162.289427 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -618.568327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.568327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.083868 (E_RNA) where: Base-Base interactions energy: -459.525 where: short stacking energy: -180.315 Base-Backbone interact. energy: -0.005 local terms energy: -159.554241 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -49.579 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: 447 Temperature: 1.000000 Total energy: -608.844153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.844153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.140696 (E_RNA) where: Base-Base interactions energy: -454.849 where: short stacking energy: -176.240 Base-Backbone interact. energy: -0.163 local terms energy: -155.070986 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.297 (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: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -595.947854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.947854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.275257 (E_RNA) where: Base-Base interactions energy: -449.254 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.012 local terms energy: -147.008716 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -609.255757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.255757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.956092 (E_RNA) where: Base-Base interactions energy: -448.313 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.291 local terms energy: -161.352492 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -596.097317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.097317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.801937 (E_RNA) where: Base-Base interactions energy: -441.393 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.364 local terms energy: -155.045481 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -581.777938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.354207 (E_RNA) where: Base-Base interactions energy: -435.188 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.004 local terms energy: -147.162864 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -49.051 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: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -578.474532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.474532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106722 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.174 local terms energy: -145.579661 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -535.702552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.702552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.046549 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.221 local terms energy: -132.159319 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -483.091425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.091425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.754110 (E_RNA) where: Base-Base interactions energy: -370.702 where: short stacking energy: -134.433 Base-Backbone interact. energy: 0.337 local terms energy: -116.388560 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -624.750831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.750831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.939007 (E_RNA) where: Base-Base interactions energy: -462.334 where: short stacking energy: -177.615 Base-Backbone interact. energy: -0.000 local terms energy: -162.604401 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -608.040732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.040732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.237438 (E_RNA) where: Base-Base interactions energy: -453.052 where: short stacking energy: -178.394 Base-Backbone interact. energy: -0.002 local terms energy: -155.183254 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -607.391013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.391013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.767693 (E_RNA) where: Base-Base interactions energy: -447.813 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.001 local terms energy: -160.296909 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -596.057835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.057835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.398296 (E_RNA) where: Base-Base interactions energy: -441.200 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.003 local terms energy: -155.195459 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.082 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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -595.211436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.211436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.751697 (E_RNA) where: Base-Base interactions energy: -446.263 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.001 local terms energy: -149.636269 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -583.219128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.219128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.746306 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.125 local terms energy: -147.816407 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -587.560398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.560398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.571164 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.292 local terms energy: -155.899154 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -577.515509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.515509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.846410 (E_RNA) where: Base-Base interactions energy: -436.598 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.122 local terms energy: -141.126620 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -46.117 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: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -472.392881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.392881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.047315 (E_RNA) where: Base-Base interactions energy: -361.005 where: short stacking energy: -134.444 Base-Backbone interact. energy: 2.773 local terms energy: -120.815336 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -505.524740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.524740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.924777 (E_RNA) where: Base-Base interactions energy: -382.715 where: short stacking energy: -144.634 Base-Backbone interact. energy: 1.308 local terms energy: -127.518298 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 3.400 (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: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -623.154241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.154241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.350921 (E_RNA) where: Base-Base interactions energy: -457.775 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.042 local terms energy: -165.779341 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -617.234230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.234230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.444614 (E_RNA) where: Base-Base interactions energy: -460.144 where: short stacking energy: -176.733 Base-Backbone interact. energy: -0.003 local terms energy: -158.344297 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -615.170750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.170750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.639040 (E_RNA) where: Base-Base interactions energy: -454.918 where: short stacking energy: -175.932 Base-Backbone interact. energy: -0.401 local terms energy: -160.319396 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -593.052153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.052153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.336381 (E_RNA) where: Base-Base interactions energy: -444.762 where: short stacking energy: -173.288 Base-Backbone interact. energy: -0.000 local terms energy: -148.574131 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -50.944 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: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -584.170505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.373832 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.007 local terms energy: -144.289907 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -45.088 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: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -596.520515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.975333 (E_RNA) where: Base-Base interactions energy: -446.540 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.004 local terms energy: -150.431364 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -48.272 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: 449 Temperature: 1.200000 Total energy: -582.525777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.525777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.861115 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.075 local terms energy: -158.591176 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -583.079349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.079349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.357363 (E_RNA) where: Base-Base interactions energy: -430.352 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.004 local terms energy: -153.375895 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -480.195717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.195717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.206930 (E_RNA) where: Base-Base interactions energy: -369.580 where: short stacking energy: -140.588 Base-Backbone interact. energy: 0.518 local terms energy: -113.144687 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -502.576268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.576268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.451672 (E_RNA) where: Base-Base interactions energy: -378.581 where: short stacking energy: -140.756 Base-Backbone interact. energy: 1.311 local terms energy: -128.181971 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -625.561688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.561688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.768393 (E_RNA) where: Base-Base interactions energy: -461.455 where: short stacking energy: -178.022 Base-Backbone interact. energy: -0.016 local terms energy: -164.297554 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.986 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: 450 Temperature: 0.950000 Total energy: -617.758876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.758876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.855456 (E_RNA) where: Base-Base interactions energy: -456.645 where: short stacking energy: -175.886 Base-Backbone interact. energy: -0.122 local terms energy: -163.592758 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -603.008309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.008309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.232495 (E_RNA) where: Base-Base interactions energy: -454.419 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.070 local terms energy: -148.743043 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -605.159060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.159060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.497360 (E_RNA) where: Base-Base interactions energy: -444.699 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.282 local terms energy: -160.515963 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -49.152 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: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -602.505163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.505163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876523 (E_RNA) where: Base-Base interactions energy: -450.973 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.005 local terms energy: -151.898596 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -46.705 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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -590.484028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.484028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971372 (E_RNA) where: Base-Base interactions energy: -441.435 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.001 local terms energy: -149.729640 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -593.922124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.922124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.625528 (E_RNA) where: Base-Base interactions energy: -455.530 where: short stacking energy: -175.549 Base-Backbone interact. energy: -0.091 local terms energy: -140.141292 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -577.407103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.407103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872020 (E_RNA) where: Base-Base interactions energy: -435.077 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.003 local terms energy: -143.483528 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -508.444581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.444581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.187180 (E_RNA) where: Base-Base interactions energy: -376.391 where: short stacking energy: -136.170 Base-Backbone interact. energy: -0.007 local terms energy: -133.789405 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -456.230604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.230604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.700534 (E_RNA) where: Base-Base interactions energy: -354.516 where: short stacking energy: -131.945 Base-Backbone interact. energy: 4.154 local terms energy: -112.338692 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -621.131357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.131357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.300235 (E_RNA) where: Base-Base interactions energy: -454.450 where: short stacking energy: -173.326 Base-Backbone interact. energy: -0.289 local terms energy: -166.561134 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.903 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: 451 Temperature: 0.950000 Total energy: -617.641736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.641736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.835409 (E_RNA) where: Base-Base interactions energy: -459.153 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.049 local terms energy: -159.215035 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -609.832144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.832144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910306 (E_RNA) where: Base-Base interactions energy: -449.752 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.042 local terms energy: -160.116207 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -602.621450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.621450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.193979 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.584 local terms energy: -162.304907 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -602.829095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157953 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.003 local terms energy: -159.052809 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -597.033293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.256202 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.488 local terms energy: -158.862773 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -48.746 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: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -583.758907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.758907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245362 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.002 local terms energy: -143.635662 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -529.547593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.547593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.934662 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.347 local terms energy: -131.845184 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -582.193125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.193125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.034806 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.596 local terms energy: -142.404334 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -47.304 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: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -461.539585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.539585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.160717 (E_RNA) where: Base-Base interactions energy: -358.291 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.068 local terms energy: -107.722415 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -9.939 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -619.958880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.958880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.169930 (E_RNA) where: Base-Base interactions energy: -465.177 where: short stacking energy: -176.156 Base-Backbone interact. energy: -0.041 local terms energy: -154.952081 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.865 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: 452 Temperature: 0.950000 Total energy: -614.753847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.753847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.040122 (E_RNA) where: Base-Base interactions energy: -456.425 where: short stacking energy: -176.707 Base-Backbone interact. energy: -0.000 local terms energy: -158.614372 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -605.879501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.879501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.331450 (E_RNA) where: Base-Base interactions energy: -442.683 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.002 local terms energy: -163.677764 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -608.202546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.202546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.458429 (E_RNA) where: Base-Base interactions energy: -450.689 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.009 local terms energy: -157.759791 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -602.470558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739659 (E_RNA) where: Base-Base interactions energy: -438.621 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.001 local terms energy: -164.118452 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -48.463 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: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -600.971114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.128898 (E_RNA) where: Base-Base interactions energy: -449.081 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.041 local terms energy: -152.006845 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.029 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -587.663153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.663153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.291664 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.002 local terms energy: -148.041660 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -540.583410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.583410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.366374 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.282 local terms energy: -134.821107 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -575.202151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.202151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.721069 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.012 local terms energy: -144.715154 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -50.564 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: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -449.747453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.747453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.095963 (E_RNA) where: Base-Base interactions energy: -335.207 where: short stacking energy: -122.908 Base-Backbone interact. energy: -0.869 local terms energy: -120.019695 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 6.349 (S_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: 453 Temperature: 0.900000 Total energy: -626.486963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.486963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.679732 (E_RNA) where: Base-Base interactions energy: -458.402 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.004 local terms energy: -169.497863 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -618.932635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.932635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.171318 (E_RNA) where: Base-Base interactions energy: -456.335 where: short stacking energy: -176.264 Base-Backbone interact. energy: -0.157 local terms energy: -165.291983 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -598.594494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.594494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.682458 (E_RNA) where: Base-Base interactions energy: -452.445 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.003 local terms energy: -146.386184 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -603.283139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.283139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.434575 (E_RNA) where: Base-Base interactions energy: -455.420 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.002 local terms energy: -148.012613 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.190 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: 453 Temperature: 1.100000 Total energy: -607.437586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.437586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.193099 (E_RNA) where: Base-Base interactions energy: -446.925 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.002 local terms energy: -161.266116 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -51.569 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -590.321166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.896392 (E_RNA) where: Base-Base interactions energy: -433.975 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.000 local terms energy: -156.921127 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.409 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: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -589.457821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.457821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638749 (E_RNA) where: Base-Base interactions energy: -446.186 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.000 local terms energy: -144.452718 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -587.004684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.004684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.398425 (E_RNA) where: Base-Base interactions energy: -431.313 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.000 local terms energy: -156.084855 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -50.338 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -517.601117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.601117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.153878 (E_RNA) where: Base-Base interactions energy: -387.704 where: short stacking energy: -145.123 Base-Backbone interact. energy: -0.837 local terms energy: -131.613475 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -38.957 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: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -509.098844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.098844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.598561 (E_RNA) where: Base-Base interactions energy: -384.250 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.274 local terms energy: -128.074891 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -619.663403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.663403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.698147 (E_RNA) where: Base-Base interactions energy: -458.758 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.123 local terms energy: -160.817522 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -621.056858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.056858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.324756 (E_RNA) where: Base-Base interactions energy: -457.339 where: short stacking energy: -176.483 Base-Backbone interact. energy: -0.001 local terms energy: -163.985398 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -603.882194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.882194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.408892 (E_RNA) where: Base-Base interactions energy: -445.768 where: short stacking energy: -175.819 Base-Backbone interact. energy: -0.591 local terms energy: -158.050067 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -599.073541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.073541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293967 (E_RNA) where: Base-Base interactions energy: -446.326 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.003 local terms energy: -152.964805 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -591.078595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.078595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.588923 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.000 local terms energy: -160.844623 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -593.713883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.713883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.835988 (E_RNA) where: Base-Base interactions energy: -439.981 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.156 local terms energy: -153.698391 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.090 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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -576.314372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.314372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.229683 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.000 local terms energy: -134.686679 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -581.842743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.154720 (E_RNA) where: Base-Base interactions energy: -425.584 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.282 local terms energy: -156.288746 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.083 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: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -514.601342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.601342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.983324 (E_RNA) where: Base-Base interactions energy: -386.305 where: short stacking energy: -144.006 Base-Backbone interact. energy: -1.140 local terms energy: -132.537779 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 5.382 (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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -508.710593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.710593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.056226 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -140.777 Base-Backbone interact. energy: 1.935 local terms energy: -117.843488 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -630.758535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.758535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.809099 (E_RNA) where: Base-Base interactions energy: -460.411 where: short stacking energy: -178.333 Base-Backbone interact. energy: -0.004 local terms energy: -170.394878 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -51.764 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: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -612.292777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.292777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.561174 (E_RNA) where: Base-Base interactions energy: -449.716 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.078 local terms energy: -162.767100 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -615.847582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.847582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.303589 (E_RNA) where: Base-Base interactions energy: -446.596 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.000 local terms energy: -169.707014 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.216 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: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -603.699674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.699674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.895183 (E_RNA) where: Base-Base interactions energy: -457.698 where: short stacking energy: -176.158 Base-Backbone interact. energy: -0.000 local terms energy: -146.196491 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.543 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: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -605.371485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.371485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.462192 (E_RNA) where: Base-Base interactions energy: -448.281 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.001 local terms energy: -157.181091 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.757 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: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -580.783231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.783231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.235422 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.128 local terms energy: -147.796879 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.864 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: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -591.870713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.870713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.706942 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.001 local terms energy: -153.411187 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -48.743 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: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -581.964042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.141327 (E_RNA) where: Base-Base interactions energy: -433.349 where: short stacking energy: -163.046 Base-Backbone interact. energy: 1.056 local terms energy: -149.848117 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.493 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: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -505.793721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.793721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.286721 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -145.701 Base-Backbone interact. energy: -0.031 local terms energy: -111.789318 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 2.493 (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: 455 Temperature: 1.350000 Total energy: -492.612829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.612829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.527786 (E_RNA) where: Base-Base interactions energy: -375.205 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.108 local terms energy: -121.214258 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -8.747 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -608.772701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.772701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.296129 (E_RNA) where: Base-Base interactions energy: -446.576 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.014 local terms energy: -162.803747 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -613.747061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.747061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.935596 (E_RNA) where: Base-Base interactions energy: -453.411 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.046 local terms energy: -160.878334 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -609.360751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.360751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.542935 (E_RNA) where: Base-Base interactions energy: -453.625 where: short stacking energy: -177.242 Base-Backbone interact. energy: -0.001 local terms energy: -155.917436 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -51.367 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: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -614.085440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.085440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.410395 (E_RNA) where: Base-Base interactions energy: -456.942 where: short stacking energy: -175.326 Base-Backbone interact. energy: -0.000 local terms energy: -157.467883 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -597.248501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.248501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627777 (E_RNA) where: Base-Base interactions energy: -446.459 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.241 local terms energy: -150.927986 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -593.000482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.397409 (E_RNA) where: Base-Base interactions energy: -433.341 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.003 local terms energy: -160.053501 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -50.728 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: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -588.861755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.861755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157219 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.046 local terms energy: -148.816182 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.446 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -572.141224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.141224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.338245 (E_RNA) where: Base-Base interactions energy: -430.582 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.004 local terms energy: -141.752818 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.563 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -515.341609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.341609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.826828 (E_RNA) where: Base-Base interactions energy: -385.831 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.065 local terms energy: -130.931610 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -37.819 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: 456 Temperature: 1.350000 Total energy: -482.714968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.714968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.037014 (E_RNA) where: Base-Base interactions energy: -369.929 where: short stacking energy: -132.786 Base-Backbone interact. energy: -0.060 local terms energy: -114.293417 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -626.158594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.158594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.400819 (E_RNA) where: Base-Base interactions energy: -454.399 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.321 local terms energy: -171.680543 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -615.852448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.852448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.092851 (E_RNA) where: Base-Base interactions energy: -451.701 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.003 local terms energy: -164.389007 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -612.413288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.413288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.658951 (E_RNA) where: Base-Base interactions energy: -460.282 where: short stacking energy: -176.769 Base-Backbone interact. energy: 0.211 local terms energy: -152.588103 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -48.774 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -606.905987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.905987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949536 (E_RNA) where: Base-Base interactions energy: -451.261 where: short stacking energy: -172.540 Base-Backbone interact. energy: -0.001 local terms energy: -155.687653 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.783 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -610.799103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.799103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.951499 (E_RNA) where: Base-Base interactions energy: -450.737 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.001 local terms energy: -160.213069 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -588.481470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.818737 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.000 local terms energy: -146.656198 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -47.472 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: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -585.122746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.366575 (E_RNA) where: Base-Base interactions energy: -442.814 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.002 local terms energy: -142.550724 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -50.024 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: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -574.777826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.777826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.117777 (E_RNA) where: Base-Base interactions energy: -442.155 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.491 local terms energy: -132.471718 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -520.475676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.475676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.999305 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -139.519 Base-Backbone interact. energy: -0.574 local terms energy: -138.740601 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -484.000763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.000763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.892654 (E_RNA) where: Base-Base interactions energy: -383.466 where: short stacking energy: -134.716 Base-Backbone interact. energy: -0.072 local terms energy: -102.354654 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -33.650 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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -630.978599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.978599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.446910 (E_RNA) where: Base-Base interactions energy: -458.773 where: short stacking energy: -179.150 Base-Backbone interact. energy: -0.002 local terms energy: -172.849490 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -614.330338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.330338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.491499 (E_RNA) where: Base-Base interactions energy: -459.643 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.002 local terms energy: -154.846622 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.725 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: 458 Temperature: 1.000000 Total energy: -615.900652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.900652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.488431 (E_RNA) where: Base-Base interactions energy: -462.517 where: short stacking energy: -179.163 Base-Backbone interact. energy: -0.122 local terms energy: -154.402664 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -594.085891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.309534 (E_RNA) where: Base-Base interactions energy: -447.098 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.046 local terms energy: -147.165510 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -49.549 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: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -603.428803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.428803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.606722 (E_RNA) where: Base-Base interactions energy: -452.917 where: short stacking energy: -177.936 Base-Backbone interact. energy: -0.005 local terms energy: -150.684617 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -50.847 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: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -594.340493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.498763 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.263 local terms energy: -157.462822 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.796 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: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -583.363094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.555254 (E_RNA) where: Base-Base interactions energy: -436.079 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.588 local terms energy: -146.887900 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -49.350 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: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -569.839605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.384590 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.001 local terms energy: -143.481659 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -507.822709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.822709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.866225 (E_RNA) where: Base-Base interactions energy: -384.915 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.115 local terms energy: -127.836582 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -505.806032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.806032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.797791 (E_RNA) where: Base-Base interactions energy: -384.679 where: short stacking energy: -143.835 Base-Backbone interact. energy: -0.434 local terms energy: -124.684693 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -617.162748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.162748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.576897 (E_RNA) where: Base-Base interactions energy: -455.063 where: short stacking energy: -174.995 Base-Backbone interact. energy: -0.005 local terms energy: -162.896952 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -621.529165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.529165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.948398 (E_RNA) where: Base-Base interactions energy: -457.677 where: short stacking energy: -177.553 Base-Backbone interact. energy: -0.006 local terms energy: -164.265347 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -607.307892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.307892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.556014 (E_RNA) where: Base-Base interactions energy: -446.686 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.005 local terms energy: -160.864568 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -605.769750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.769750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.995888 (E_RNA) where: Base-Base interactions energy: -454.844 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.001 local terms energy: -151.151524 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.819 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: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -598.914019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.914019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.116215 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.023 local terms energy: -160.773849 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -51.149 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: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -585.304010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.407485 (E_RNA) where: Base-Base interactions energy: -441.703 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.002 local terms energy: -143.702780 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -45.229 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: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -583.947450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.234001 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.043 local terms energy: -144.144758 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -47.345 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: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -563.601601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.601601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.189451 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.215 local terms energy: -133.183102 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -488.041425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.041425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.582993 (E_RNA) where: Base-Base interactions energy: -363.978 where: short stacking energy: -138.347 Base-Backbone interact. energy: 1.503 local terms energy: -129.108121 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -505.279204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.279204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.269745 (E_RNA) where: Base-Base interactions energy: -391.119 where: short stacking energy: -144.130 Base-Backbone interact. energy: -0.163 local terms energy: -119.988246 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 5.991 (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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -627.913693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.913693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.313755 (E_RNA) where: Base-Base interactions energy: -459.145 where: short stacking energy: -176.456 Base-Backbone interact. energy: -0.835 local terms energy: -168.333770 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -613.992885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.992885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.354745 (E_RNA) where: Base-Base interactions energy: -448.251 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.004 local terms energy: -166.777225 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -611.313417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.313417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.405651 (E_RNA) where: Base-Base interactions energy: -451.650 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.002 local terms energy: -159.753494 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.477 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: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -604.692156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.692156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.972345 (E_RNA) where: Base-Base interactions energy: -448.556 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.002 local terms energy: -156.414815 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -595.122220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.122220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.272431 (E_RNA) where: Base-Base interactions energy: -438.507 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.049 local terms energy: -156.716457 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -583.558232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.558232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.280684 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -174.534 Base-Backbone interact. energy: -0.001 local terms energy: -139.695570 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -49.714 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: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -584.332305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.332305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.676283 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.002 local terms energy: -145.159587 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -574.630138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.978117 (E_RNA) where: Base-Base interactions energy: -440.694 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.046 local terms energy: -134.238097 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -48.715 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: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -513.017277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.017277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.029732 (E_RNA) where: Base-Base interactions energy: -397.278 where: short stacking energy: -142.368 Base-Backbone interact. energy: -0.088 local terms energy: -117.664123 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -490.531904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.531904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.706024 (E_RNA) where: Base-Base interactions energy: -378.206 where: short stacking energy: -136.507 Base-Backbone interact. energy: -0.274 local terms energy: -116.226540 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -626.623288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.623288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.937810 (E_RNA) where: Base-Base interactions energy: -460.360 where: short stacking energy: -176.361 Base-Backbone interact. energy: -0.001 local terms energy: -166.577179 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -625.074009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.074009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.457712 (E_RNA) where: Base-Base interactions energy: -459.823 where: short stacking energy: -179.110 Base-Backbone interact. energy: -0.000 local terms energy: -165.634094 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -614.865790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.865790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.979547 (E_RNA) where: Base-Base interactions energy: -453.948 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.003 local terms energy: -162.664045 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -613.017036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.017036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.295626 (E_RNA) where: Base-Base interactions energy: -453.549 where: short stacking energy: -177.094 Base-Backbone interact. energy: -0.001 local terms energy: -159.746291 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -594.633325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832725 (E_RNA) where: Base-Base interactions energy: -451.321 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.003 local terms energy: -143.508922 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -590.825000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.825000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.284813 (E_RNA) where: Base-Base interactions energy: -439.275 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.587 local terms energy: -151.422794 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -46.636 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: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -578.468892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.468892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920565 (E_RNA) where: Base-Base interactions energy: -442.003 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.001 local terms energy: -136.916380 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -49.393 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: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -575.891335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.891335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.036246 (E_RNA) where: Base-Base interactions energy: -443.151 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.002 local terms energy: -132.883771 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -47.728 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: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -511.682302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.682302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.036692 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -142.873 Base-Backbone interact. energy: 0.000 local terms energy: -140.399311 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -484.511763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.511763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.574783 (E_RNA) where: Base-Base interactions energy: -369.513 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.104 local terms energy: -118.181274 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -625.938032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.938032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.226266 (E_RNA) where: Base-Base interactions energy: -461.645 where: short stacking energy: -178.383 Base-Backbone interact. energy: -0.289 local terms energy: -164.292007 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -627.450250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.450250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.706777 (E_RNA) where: Base-Base interactions energy: -460.811 where: short stacking energy: -177.939 Base-Backbone interact. energy: -0.122 local terms energy: -166.774035 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -609.391926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.391926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.708860 (E_RNA) where: Base-Base interactions energy: -453.943 where: short stacking energy: -176.919 Base-Backbone interact. energy: -0.001 local terms energy: -156.591113 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.317 (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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -606.438716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969284 (E_RNA) where: Base-Base interactions energy: -448.772 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.046 local terms energy: -159.022216 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -588.606645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.606645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.220585 (E_RNA) where: Base-Base interactions energy: -437.835 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.004 local terms energy: -151.381539 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -595.803527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.803527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.938033 (E_RNA) where: Base-Base interactions energy: -446.230 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.001 local terms energy: -149.707179 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -585.915661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.915661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.171326 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.401 local terms energy: -146.005176 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -45.635 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -583.255576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.255576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.562482 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.001 local terms energy: -144.912896 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -48.999 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: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -499.958859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.958859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.278518 (E_RNA) where: Base-Base interactions energy: -377.890 where: short stacking energy: -137.089 Base-Backbone interact. energy: -0.147 local terms energy: -124.241591 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -502.928858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.928858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.343028 (E_RNA) where: Base-Base interactions energy: -376.931 where: short stacking energy: -138.786 Base-Backbone interact. energy: 0.982 local terms energy: -129.404741 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -629.131654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.131654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.230878 (E_RNA) where: Base-Base interactions energy: -460.847 where: short stacking energy: -178.070 Base-Backbone interact. energy: -0.000 local terms energy: -168.383493 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -51.867 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -621.798673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.798673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.260333 (E_RNA) where: Base-Base interactions energy: -452.237 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.000 local terms energy: -170.022558 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -612.777384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.777384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.939581 (E_RNA) where: Base-Base interactions energy: -456.784 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.204 local terms energy: -155.951246 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -594.915786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.915786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.141368 (E_RNA) where: Base-Base interactions energy: -447.513 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.633 local terms energy: -147.916639 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -600.482731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.482731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.822197 (E_RNA) where: Base-Base interactions energy: -443.190 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.010 local terms energy: -157.621898 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -48.791 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: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -588.846038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.052426 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.041 local terms energy: -151.595405 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -49.779 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: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -585.666918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.666918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.895296 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.049 local terms energy: -149.364100 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -49.976 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: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -571.014144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128717 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.388 local terms energy: -136.386750 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -46.540 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: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -506.907281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.907281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.573887 (E_RNA) where: Base-Base interactions energy: -392.961 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.081 local terms energy: -119.531675 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -504.696086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.696086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.666585 (E_RNA) where: Base-Base interactions energy: -388.349 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.063 local terms energy: -119.254631 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -622.896664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.896664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.142697 (E_RNA) where: Base-Base interactions energy: -455.477 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.001 local terms energy: -167.664965 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -618.190799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.190799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.876718 (E_RNA) where: Base-Base interactions energy: -454.944 where: short stacking energy: -181.938 Base-Backbone interact. energy: -0.001 local terms energy: -163.932097 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.435 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: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -625.375893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.375893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.705835 (E_RNA) where: Base-Base interactions energy: -466.024 where: short stacking energy: -182.080 Base-Backbone interact. energy: -0.001 local terms energy: -159.681260 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -595.034475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.034475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.347762 (E_RNA) where: Base-Base interactions energy: -449.611 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.001 local terms energy: -145.736149 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.981 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: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -602.338257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.840810 (E_RNA) where: Base-Base interactions energy: -440.781 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.281 local terms energy: -161.779192 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -594.592241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.592241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.177941 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.007 local terms energy: -163.051154 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.811 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: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -581.529344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.529344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.962448 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.005 local terms energy: -153.138036 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -49.336 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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -581.173809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.465849 (E_RNA) where: Base-Base interactions energy: -430.444 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.002 local terms energy: -151.019829 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.048 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -517.809466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.809466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462972 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -147.491 Base-Backbone interact. energy: 0.943 local terms energy: -132.939822 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -494.656164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.656164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.860821 (E_RNA) where: Base-Base interactions energy: -383.274 where: short stacking energy: -131.666 Base-Backbone interact. energy: -0.132 local terms energy: -114.455498 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -625.741173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.741173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.913824 (E_RNA) where: Base-Base interactions energy: -459.689 where: short stacking energy: -177.114 Base-Backbone interact. energy: -0.003 local terms energy: -166.221094 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -50.181 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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -618.964924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.964924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.256946 (E_RNA) where: Base-Base interactions energy: -452.269 where: short stacking energy: -177.256 Base-Backbone interact. energy: -0.157 local terms energy: -166.830541 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -614.656185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.656185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.773426 (E_RNA) where: Base-Base interactions energy: -454.337 where: short stacking energy: -177.349 Base-Backbone interact. energy: -0.042 local terms energy: -160.844822 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -612.159858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.159858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.593364 (E_RNA) where: Base-Base interactions energy: -454.093 where: short stacking energy: -175.104 Base-Backbone interact. energy: -0.012 local terms energy: -158.488599 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -588.368445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.368445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.886603 (E_RNA) where: Base-Base interactions energy: -437.806 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.007 local terms energy: -151.073196 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -593.623633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.623633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837007 (E_RNA) where: Base-Base interactions energy: -449.238 where: short stacking energy: -171.509 Base-Backbone interact. energy: 1.275 local terms energy: -145.873096 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -49.584 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: 465 Temperature: 1.200000 Total energy: -579.805719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.805719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.590717 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.281 local terms energy: -141.019420 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -577.687378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.687378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.359427 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.290 local terms energy: -149.274600 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -516.134612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.134612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.320029 (E_RNA) where: Base-Base interactions energy: -378.724 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.232 local terms energy: -140.364611 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 3.185 (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: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -468.787509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.787509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.971830 (E_RNA) where: Base-Base interactions energy: -357.575 where: short stacking energy: -120.909 Base-Backbone interact. energy: -0.121 local terms energy: -115.275958 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -619.830753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.830753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.961283 (E_RNA) where: Base-Base interactions energy: -454.893 where: short stacking energy: -175.212 Base-Backbone interact. energy: -0.014 local terms energy: -165.054126 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.738 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: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -616.491017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.491017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.704588 (E_RNA) where: Base-Base interactions energy: -458.790 where: short stacking energy: -173.399 Base-Backbone interact. energy: -0.000 local terms energy: -157.913976 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.329 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: 466 Temperature: 1.000000 Total energy: -609.914943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.914943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.598532 (E_RNA) where: Base-Base interactions energy: -451.636 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.097 local terms energy: -158.865746 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -600.438576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.438576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782123 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.213 local terms energy: -161.739246 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -599.849489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.849489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.101313 (E_RNA) where: Base-Base interactions energy: -451.189 where: short stacking energy: -174.077 Base-Backbone interact. energy: -0.001 local terms energy: -148.911116 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -597.287197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.287197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.609766 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -171.842 Base-Backbone interact. energy: -0.007 local terms energy: -158.851590 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -50.916 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: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -590.428791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.428791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.853219 (E_RNA) where: Base-Base interactions energy: -446.419 where: short stacking energy: -173.335 Base-Backbone interact. energy: 0.766 local terms energy: -145.200273 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -49.836 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: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -569.344280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661737 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.005 local terms energy: -136.124390 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -47.075 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: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -500.709496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.709496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.519280 (E_RNA) where: Base-Base interactions energy: -377.854 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.081 local terms energy: -123.583974 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -497.021780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.021780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.271604 (E_RNA) where: Base-Base interactions energy: -374.980 where: short stacking energy: -137.871 Base-Backbone interact. energy: 2.297 local terms energy: -130.574722 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -633.471334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.471334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.604036 (E_RNA) where: Base-Base interactions energy: -466.643 where: short stacking energy: -181.489 Base-Backbone interact. energy: -0.158 local terms energy: -166.803483 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.160 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: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -626.381779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.381779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.499761 (E_RNA) where: Base-Base interactions energy: -462.018 where: short stacking energy: -177.783 Base-Backbone interact. energy: -0.042 local terms energy: -164.439717 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -615.093369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.093369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.421802 (E_RNA) where: Base-Base interactions energy: -452.169 where: short stacking energy: -177.176 Base-Backbone interact. energy: -0.576 local terms energy: -162.676474 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.209 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: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -606.944540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.944540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.245496 (E_RNA) where: Base-Base interactions energy: -453.509 where: short stacking energy: -171.824 Base-Backbone interact. energy: -0.011 local terms energy: -153.725480 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.528 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: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -597.623289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.623289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.864463 (E_RNA) where: Base-Base interactions energy: -448.415 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.001 local terms energy: -149.448563 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.896 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: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -587.623281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542062 (E_RNA) where: Base-Base interactions energy: -436.969 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.125 local terms energy: -151.447590 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -581.208635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572771 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.003 local terms energy: -154.186769 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.363 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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -516.825141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.825141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.602232 (E_RNA) where: Base-Base interactions energy: -388.057 where: short stacking energy: -138.589 Base-Backbone interact. energy: -0.671 local terms energy: -129.873639 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -576.093732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.093732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.528365 (E_RNA) where: Base-Base interactions energy: -438.475 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.290 local terms energy: -137.763615 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -45.493 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: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -511.055056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.055056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.044071 (E_RNA) where: Base-Base interactions energy: -379.537 where: short stacking energy: -149.122 Base-Backbone interact. energy: 0.432 local terms energy: -133.939279 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -627.928761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.928761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.107840 (E_RNA) where: Base-Base interactions energy: -463.410 where: short stacking energy: -176.740 Base-Backbone interact. energy: -0.012 local terms energy: -164.685951 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -621.354586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.354586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.783075 (E_RNA) where: Base-Base interactions energy: -460.792 where: short stacking energy: -179.957 Base-Backbone interact. energy: -0.001 local terms energy: -160.989918 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -620.810444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.810444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.069049 (E_RNA) where: Base-Base interactions energy: -452.734 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.005 local terms energy: -168.329545 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -607.630527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.630527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.176315 (E_RNA) where: Base-Base interactions energy: -454.980 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.002 local terms energy: -153.193548 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -600.253007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.354226 (E_RNA) where: Base-Base interactions energy: -448.402 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.711 local terms energy: -151.458939 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -600.691499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.691499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.126147 (E_RNA) where: Base-Base interactions energy: -455.866 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.281 local terms energy: -144.979006 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -585.055650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.216989 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.002 local terms energy: -154.211037 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.276 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: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -506.279055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.279055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.518206 (E_RNA) where: Base-Base interactions energy: -383.400 where: short stacking energy: -136.960 Base-Backbone interact. energy: -0.025 local terms energy: -123.092973 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -31.896 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: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -573.395766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.395766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.016315 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.385 local terms energy: -149.077959 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -47.957 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: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -497.328643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.328643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.640755 (E_RNA) where: Base-Base interactions energy: -386.217 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.072 local terms energy: -112.350892 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -36.574 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: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -629.071472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.071472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.293381 (E_RNA) where: Base-Base interactions energy: -463.636 where: short stacking energy: -179.394 Base-Backbone interact. energy: -0.001 local terms energy: -165.656446 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -49.937 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -619.892047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.892047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.117067 (E_RNA) where: Base-Base interactions energy: -465.899 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.017 local terms energy: -154.201040 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -607.580087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.100769 (E_RNA) where: Base-Base interactions energy: -452.117 where: short stacking energy: -175.290 Base-Backbone interact. energy: -0.002 local terms energy: -156.634217 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -605.963170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.087986 (E_RNA) where: Base-Base interactions energy: -457.004 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.001 local terms energy: -149.083730 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.062 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -591.229339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.229339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503087 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.123 local terms energy: -150.836172 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -595.103957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.103957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.327994 (E_RNA) where: Base-Base interactions energy: -441.266 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.580 local terms energy: -153.481484 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.454 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: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -582.715798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.554184 (E_RNA) where: Base-Base interactions energy: -430.971 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.209 local terms energy: -152.373531 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -46.582 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: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -570.661726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.400223 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.610 local terms energy: -143.234983 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -45.871 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: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -484.583727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.583727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.258434 (E_RNA) where: Base-Base interactions energy: -378.891 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.058 local terms energy: -110.309385 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 4.675 (S_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: 469 Temperature: 1.350000 Total energy: -493.699171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.699171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.055380 (E_RNA) where: Base-Base interactions energy: -375.541 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.353 local terms energy: -122.248408 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -628.160691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.160691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.456415 (E_RNA) where: Base-Base interactions energy: -458.176 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.183 local terms energy: -170.097018 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.695 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: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -627.197008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.197008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.258295 (E_RNA) where: Base-Base interactions energy: -456.578 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.003 local terms energy: -170.677544 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -52.498 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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -612.379359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.379359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.584458 (E_RNA) where: Base-Base interactions energy: -448.279 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.576 local terms energy: -164.497227 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -603.240527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.240527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.354633 (E_RNA) where: Base-Base interactions energy: -445.348 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.007 local terms energy: -157.999175 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -594.331116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.465392 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.478 local terms energy: -156.883337 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -48.767 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: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -584.611278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.611278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.175100 (E_RNA) where: Base-Base interactions energy: -442.335 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.004 local terms energy: -143.028062 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -580.784383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.784383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.396388 (E_RNA) where: Base-Base interactions energy: -436.551 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.001 local terms energy: -144.844648 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -572.749471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.749471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591668 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.637 local terms energy: -146.501346 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -46.585 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: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -493.623154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.623154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.886984 (E_RNA) where: Base-Base interactions energy: -386.189 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.028 local terms energy: -108.670003 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -482.118513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.118513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.712585 (E_RNA) where: Base-Base interactions energy: -355.574 where: short stacking energy: -126.715 Base-Backbone interact. energy: -0.166 local terms energy: -131.200097 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -623.259630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.259630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.540266 (E_RNA) where: Base-Base interactions energy: -452.187 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.001 local terms energy: -171.352416 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.351 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -623.330454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.330454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.567610 (E_RNA) where: Base-Base interactions energy: -457.927 where: short stacking energy: -176.207 Base-Backbone interact. energy: -0.041 local terms energy: -165.599303 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -621.410007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.410007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.718537 (E_RNA) where: Base-Base interactions energy: -454.992 where: short stacking energy: -177.063 Base-Backbone interact. energy: -0.041 local terms energy: -166.684697 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -605.639715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.639715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.861705 (E_RNA) where: Base-Base interactions energy: -445.052 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.001 local terms energy: -160.808822 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -50.750 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -596.946374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.946374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.431150 (E_RNA) where: Base-Base interactions energy: -447.041 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.002 local terms energy: -150.388150 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -586.893377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.893377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.442223 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.049 local terms energy: -155.008801 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -578.012996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.012996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.149818 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.166 local terms energy: -145.139166 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -48.636 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: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -585.833184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.833184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.209350 (E_RNA) where: Base-Base interactions energy: -449.242 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.013 local terms energy: -136.953976 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -495.916977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.916977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.163397 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -127.861 Base-Backbone interact. energy: -0.636 local terms energy: -125.140861 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 8.246 (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: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -487.801393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.801393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.024738 (E_RNA) where: Base-Base interactions energy: -361.215 where: short stacking energy: -131.604 Base-Backbone interact. energy: -0.204 local terms energy: -129.606369 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -623.521738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.521738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.754855 (E_RNA) where: Base-Base interactions energy: -456.845 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.010 local terms energy: -166.899512 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -52.099 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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -623.164815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.164815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.204082 (E_RNA) where: Base-Base interactions energy: -460.243 where: short stacking energy: -177.779 Base-Backbone interact. energy: -0.001 local terms energy: -163.364491 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -612.293324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.293324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.297728 (E_RNA) where: Base-Base interactions energy: -463.986 where: short stacking energy: -177.152 Base-Backbone interact. energy: -0.858 local terms energy: -149.402054 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -603.507527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.507527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881447 (E_RNA) where: Base-Base interactions energy: -456.396 where: short stacking energy: -178.115 Base-Backbone interact. energy: -0.001 local terms energy: -147.484567 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -47.848 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: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -599.303720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.303720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.185253 (E_RNA) where: Base-Base interactions energy: -445.040 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.004 local terms energy: -155.141260 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -585.800795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.800795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.966608 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.013 local terms energy: -157.121600 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -591.353584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.353584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.802413 (E_RNA) where: Base-Base interactions energy: -440.563 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.002 local terms energy: -151.236946 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -583.495572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.495572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.602547 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.031 local terms energy: -153.781792 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -48.821 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: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -502.069744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.069744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.927307 (E_RNA) where: Base-Base interactions energy: -367.035 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.859 local terms energy: -140.033375 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 5.858 (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: 472 Temperature: 1.350000 Total energy: -483.021725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.021725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.689709 (E_RNA) where: Base-Base interactions energy: -360.478 where: short stacking energy: -133.625 Base-Backbone interact. energy: -0.487 local terms energy: -126.724699 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -622.145547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.145547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.328845 (E_RNA) where: Base-Base interactions energy: -456.750 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.002 local terms energy: -165.576762 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -616.189738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.189738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.402465 (E_RNA) where: Base-Base interactions energy: -454.737 where: short stacking energy: -173.233 Base-Backbone interact. energy: -0.002 local terms energy: -162.465478 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -52.719 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -616.881045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.881045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.080548 (E_RNA) where: Base-Base interactions energy: -455.483 where: short stacking energy: -174.628 Base-Backbone interact. energy: -0.454 local terms energy: -161.143639 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -615.623149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.623149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.841522 (E_RNA) where: Base-Base interactions energy: -455.754 where: short stacking energy: -177.009 Base-Backbone interact. energy: -0.000 local terms energy: -160.086859 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -47.273 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: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -605.965741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.965741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.412317 (E_RNA) where: Base-Base interactions energy: -452.231 where: short stacking energy: -174.356 Base-Backbone interact. energy: -0.001 local terms energy: -154.180784 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -590.315439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.315439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.649216 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.021 local terms energy: -149.970331 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -48.884 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: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -589.130143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.130143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.800845 (E_RNA) where: Base-Base interactions energy: -445.303 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.217 local terms energy: -144.280321 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.755 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: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -573.942549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.942549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.386574 (E_RNA) where: Base-Base interactions energy: -431.858 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.003 local terms energy: -142.525502 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -47.968 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: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -519.065568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.065568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.657482 (E_RNA) where: Base-Base interactions energy: -389.549 where: short stacking energy: -144.166 Base-Backbone interact. energy: 2.927 local terms energy: -136.035622 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -495.926429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.926429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.182273 (E_RNA) where: Base-Base interactions energy: -375.565 where: short stacking energy: -133.943 Base-Backbone interact. energy: -0.041 local terms energy: -129.576419 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 9.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -627.779436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.779436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.971158 (E_RNA) where: Base-Base interactions energy: -467.460 where: short stacking energy: -177.323 Base-Backbone interact. energy: -0.001 local terms energy: -160.510661 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -51.689 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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -622.734217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.734217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.962743 (E_RNA) where: Base-Base interactions energy: -462.369 where: short stacking energy: -177.415 Base-Backbone interact. energy: -0.000 local terms energy: -160.593456 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -48.352 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: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -614.960440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.960440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.523586 (E_RNA) where: Base-Base interactions energy: -454.695 where: short stacking energy: -174.175 Base-Backbone interact. energy: -0.332 local terms energy: -160.496685 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -605.156413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.156413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.271631 (E_RNA) where: Base-Base interactions energy: -453.673 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.001 local terms energy: -151.598113 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -601.341409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.341409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515523 (E_RNA) where: Base-Base interactions energy: -453.599 where: short stacking energy: -174.131 Base-Backbone interact. energy: 1.049 local terms energy: -148.965719 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -49.244 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: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -602.548106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.548106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.728659 (E_RNA) where: Base-Base interactions energy: -451.046 where: short stacking energy: -172.463 Base-Backbone interact. energy: -0.104 local terms energy: -151.578620 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -52.518 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: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -581.354517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.354517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.412784 (E_RNA) where: Base-Base interactions energy: -432.998 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.002 local terms energy: -148.412842 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -47.902 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: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -563.174896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.174896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.300166 (E_RNA) where: Base-Base interactions energy: -419.821 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.016 local terms energy: -144.421627 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -496.615852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.615852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.602105 (E_RNA) where: Base-Base interactions energy: -376.915 where: short stacking energy: -131.424 Base-Backbone interact. energy: -0.535 local terms energy: -121.151774 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 1.986 (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: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -485.843513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.843513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.013583 (E_RNA) where: Base-Base interactions energy: -366.014 where: short stacking energy: -129.077 Base-Backbone interact. energy: 0.500 local terms energy: -123.499740 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -624.193665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.193665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.601606 (E_RNA) where: Base-Base interactions energy: -455.153 where: short stacking energy: -173.957 Base-Backbone interact. energy: -0.000 local terms energy: -169.447857 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -622.854218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.854218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.134359 (E_RNA) where: Base-Base interactions energy: -457.817 where: short stacking energy: -177.801 Base-Backbone interact. energy: -0.000 local terms energy: -165.317049 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -51.215 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: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -621.207985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.207985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.487000 (E_RNA) where: Base-Base interactions energy: -460.525 where: short stacking energy: -175.903 Base-Backbone interact. energy: -0.123 local terms energy: -160.896227 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -600.708563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.128506 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.249 local terms energy: -157.272664 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -49.497 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: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -597.953695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.427446 (E_RNA) where: Base-Base interactions energy: -444.202 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.005 local terms energy: -154.219977 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -47.287 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: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -581.326347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.326347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.161423 (E_RNA) where: Base-Base interactions energy: -449.173 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.415 local terms energy: -132.573572 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -591.913684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.913684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.138973 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.499 local terms energy: -154.229959 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.010 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: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -560.504490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.474889 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.003 local terms energy: -136.778339 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -490.147046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.147046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.280054 (E_RNA) where: Base-Base interactions energy: -368.310 where: short stacking energy: -135.992 Base-Backbone interact. energy: -0.370 local terms energy: -127.599798 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 6.133 (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: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -497.517366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.517366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.625810 (E_RNA) where: Base-Base interactions energy: -370.413 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.245 local terms energy: -128.967936 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -628.789644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.789644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.936630 (E_RNA) where: Base-Base interactions energy: -461.639 where: short stacking energy: -178.176 Base-Backbone interact. energy: -0.000 local terms energy: -167.297322 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.690 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: 476 Temperature: 0.950000 Total energy: -621.779268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.779268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.364059 (E_RNA) where: Base-Base interactions energy: -457.223 where: short stacking energy: -181.420 Base-Backbone interact. energy: -0.076 local terms energy: -166.639325 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -609.969441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.969441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.220023 (E_RNA) where: Base-Base interactions energy: -450.714 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.010 local terms energy: -159.495360 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -607.519636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.519636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.755873 (E_RNA) where: Base-Base interactions energy: -448.199 where: short stacking energy: -171.824 Base-Backbone interact. energy: -0.002 local terms energy: -159.696627 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -598.532325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.532325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.625273 (E_RNA) where: Base-Base interactions energy: -460.712 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.001 local terms energy: -137.912353 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.538 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: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -591.825690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.476408 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.001 local terms energy: -149.490141 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -572.042498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.503618 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.004 local terms energy: -134.718935 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -572.444909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.444909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925909 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.016 local terms energy: -142.850886 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -46.858 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: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -484.639870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.639870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.520467 (E_RNA) where: Base-Base interactions energy: -364.672 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.013 local terms energy: -123.835116 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -481.094333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.094333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.114109 (E_RNA) where: Base-Base interactions energy: -360.682 where: short stacking energy: -138.981 Base-Backbone interact. energy: -0.041 local terms energy: -128.390422 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 8.020 (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: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -622.668258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.668258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.097946 (E_RNA) where: Base-Base interactions energy: -465.589 where: short stacking energy: -181.144 Base-Backbone interact. energy: -0.017 local terms energy: -157.491566 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -48.913 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: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -615.709345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.709345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.851778 (E_RNA) where: Base-Base interactions energy: -463.041 where: short stacking energy: -177.976 Base-Backbone interact. energy: -0.011 local terms energy: -152.799751 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -50.362 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: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -601.233425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.233425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.431732 (E_RNA) where: Base-Base interactions energy: -453.210 where: short stacking energy: -177.026 Base-Backbone interact. energy: -0.001 local terms energy: -150.455764 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -600.751377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.247560 (E_RNA) where: Base-Base interactions energy: -449.028 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.124 local terms energy: -152.095035 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -598.187700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.187700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632627 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.006 local terms energy: -152.755387 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -562.923403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.542380 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.244 local terms energy: -141.739813 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -586.168916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.168916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.842398 (E_RNA) where: Base-Base interactions energy: -446.819 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.010 local terms energy: -140.014185 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -580.544822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.544822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613700 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.129 local terms energy: -152.007300 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.926 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: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -491.808234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.808234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.475850 (E_RNA) where: Base-Base interactions energy: -371.168 where: short stacking energy: -135.655 Base-Backbone interact. energy: -0.088 local terms energy: -124.219303 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -484.713041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.713041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.114583 (E_RNA) where: Base-Base interactions energy: -370.113 where: short stacking energy: -138.323 Base-Backbone interact. energy: 0.350 local terms energy: -117.351258 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -629.713457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.713457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.747656 (E_RNA) where: Base-Base interactions energy: -471.318 where: short stacking energy: -178.707 Base-Backbone interact. energy: -0.005 local terms energy: -158.441388 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -613.740732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.740732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.943894 (E_RNA) where: Base-Base interactions energy: -460.231 where: short stacking energy: -178.061 Base-Backbone interact. energy: -0.252 local terms energy: -153.460951 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -606.160745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.160745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.379432 (E_RNA) where: Base-Base interactions energy: -441.193 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.042 local terms energy: -166.144049 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -608.256296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.256296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.854484 (E_RNA) where: Base-Base interactions energy: -446.349 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.008 local terms energy: -162.497600 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -49.005 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -613.248695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.248695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.516633 (E_RNA) where: Base-Base interactions energy: -457.110 where: short stacking energy: -174.787 Base-Backbone interact. energy: -0.001 local terms energy: -156.406043 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -49.672 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: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -575.284757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.284757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608555 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.246 local terms energy: -142.569787 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -583.994085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.994085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548184 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.003 local terms energy: -144.982160 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -572.123222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.123222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.584030 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.003 local terms energy: -144.677070 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -535.006365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.006365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.376395 (E_RNA) where: Base-Base interactions energy: -411.071 where: short stacking energy: -152.844 Base-Backbone interact. energy: 1.864 local terms energy: -129.169419 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -488.850465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.862210 (E_RNA) where: Base-Base interactions energy: -367.482 where: short stacking energy: -133.873 Base-Backbone interact. energy: -0.201 local terms energy: -123.179208 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -628.109310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.109310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.509375 (E_RNA) where: Base-Base interactions energy: -462.329 where: short stacking energy: -181.786 Base-Backbone interact. energy: -0.003 local terms energy: -166.177968 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -622.359560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.359560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.670182 (E_RNA) where: Base-Base interactions energy: -456.091 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.000 local terms energy: -166.578509 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.545 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: 479 Temperature: 1.000000 Total energy: -601.960429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.960429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.224840 (E_RNA) where: Base-Base interactions energy: -445.590 where: short stacking energy: -174.166 Base-Backbone interact. energy: -0.000 local terms energy: -156.634552 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -48.920 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: 479 Temperature: 1.050000 Total energy: -611.132737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.132737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.276479 (E_RNA) where: Base-Base interactions energy: -450.975 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.122 local terms energy: -160.179086 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -50.876 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: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -600.493471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.493471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.779486 (E_RNA) where: Base-Base interactions energy: -450.829 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.000 local terms energy: -149.950290 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -589.922385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.922385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323590 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.041 local terms energy: -154.487231 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -49.051 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: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -571.838447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.838447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.171131 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.043 local terms energy: -141.204862 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -513.378423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.378423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.163108 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.025 local terms energy: -124.739456 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -577.395839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952313 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.000 local terms energy: -149.184613 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -493.504114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.504114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.693598 (E_RNA) where: Base-Base interactions energy: -387.669 where: short stacking energy: -139.296 Base-Backbone interact. energy: 0.863 local terms energy: -107.887365 where: bonds (distance) C4'-P energy: -6.740 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ID_220-7ffab9ad_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -621.022510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.022510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.170507 (E_RNA) where: Base-Base interactions energy: -463.511 where: short stacking energy: -178.350 Base-Backbone interact. energy: -0.122 local terms energy: -157.537181 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -47.189 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -621.622812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.622812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.924234 (E_RNA) where: Base-Base interactions energy: -460.685 where: short stacking energy: -179.148 Base-Backbone interact. energy: -0.587 local terms energy: -160.651784 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -618.125995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.125995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.334845 (E_RNA) where: Base-Base interactions energy: -458.506 where: short stacking energy: -175.103 Base-Backbone interact. energy: -0.001 local terms energy: -159.827657 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -50.854 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: 480 Temperature: 1.050000 Total energy: -599.034848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.034848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218944 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.001 local terms energy: -150.313583 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -47.258 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: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -605.126755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.126755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.299416 (E_RNA) where: Base-Base interactions energy: -454.695 where: short stacking energy: -173.676 Base-Backbone interact. energy: -0.001 local terms energy: -150.741027 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -586.924806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.924806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605970 (E_RNA) where: Base-Base interactions energy: -436.127 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.001 local terms energy: -151.477090 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -570.905831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.905831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.952305 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.012 local terms energy: -143.477356 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -484.379177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.379177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.341594 (E_RNA) where: Base-Base interactions energy: -361.226 where: short stacking energy: -131.948 Base-Backbone interact. energy: 0.282 local terms energy: -129.397491 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -569.709268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.709268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.990849 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.009 local terms energy: -141.497373 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -48.027 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: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -485.895750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.895750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.211988 (E_RNA) where: Base-Base interactions energy: -364.381 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.247 local terms energy: -123.211560 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -628.103737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.103737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.768541 (E_RNA) where: Base-Base interactions energy: -459.734 where: short stacking energy: -177.507 Base-Backbone interact. energy: -0.122 local terms energy: -168.912523 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -616.453846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.453846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.702564 (E_RNA) where: Base-Base interactions energy: -450.773 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.001 local terms energy: -166.116270 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -618.949140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.949140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.321726 (E_RNA) where: Base-Base interactions energy: -462.437 where: short stacking energy: -180.663 Base-Backbone interact. energy: -0.001 local terms energy: -156.883972 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -614.499301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.499301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.881290 (E_RNA) where: Base-Base interactions energy: -454.976 where: short stacking energy: -178.092 Base-Backbone interact. energy: -0.482 local terms energy: -159.504189 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -599.210274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.451994 (E_RNA) where: Base-Base interactions energy: -451.211 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.212 local terms energy: -148.029284 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -586.586861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.586861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705015 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.253 local terms energy: -143.382442 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -49.112 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: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -590.122604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.122604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.347194 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.123 local terms energy: -147.813931 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -569.578926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.815919 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.184 local terms energy: -149.487638 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -480.452444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.452444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.204792 (E_RNA) where: Base-Base interactions energy: -369.255 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.128 local terms energy: -115.821908 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -484.670266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.670266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.009216 (E_RNA) where: Base-Base interactions energy: -366.952 where: short stacking energy: -135.274 Base-Backbone interact. energy: -0.157 local terms energy: -121.358902 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)